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Merged
brunostega merged 4 commits into from
Jul 22, 2026
Merged

At dhisto update of dihedral, hb, matrix #688

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b2efdd7
updated dihedrals: first baseline with high beta propensity
brunostega Jul 21, 2026
f4511b7
updated tools for better handling of datadriven interaction matrices
brunostega Jul 21, 2026
b01dfe3
good Rg with hbond 0.45. Missing CH-CH interaction
brunostega Jul 22, 2026
502fa6f
Merge branch 'multi-ego:ATDhisto' into ATDhisto
brunostega Jul 22, 2026
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4 changes: 4 additions & 0 deletions multi-ego-basic.ff/aminoacids.rtp
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Original file line number Diff line number Diff line change
Expand Up @@ -202,6 +202,7 @@
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_44N
-C N CA C gd_44Nb
-C N CA C gd_43N
N CA CB CG gd_34
N CA C +N gd_45N
Expand Down Expand Up @@ -552,6 +553,7 @@
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_44H
-C N CA C gd_44Hb
-C N CA C gd_43H
N CA CB CG gd_34
N CA C +N gd_45H
Expand Down Expand Up @@ -710,6 +712,7 @@
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_44K
-C N CA C gd_44Kb
-C N CA C gd_43K
N CA CB CG gd_34
N CA C +N gd_45K
Expand Down Expand Up @@ -927,6 +930,7 @@
; ai aj ak al gromos type
-CA -C N CA gd_14
-C N CA C gd_44S
-C N CA C gd_44Sb
-C N CA C gd_43S
N CA CB OG gd_34
N CA C +N gd_45S
Expand Down
122 changes: 67 additions & 55 deletions multi-ego-basic.ff/ffbonded.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -391,16 +391,19 @@
;;;;;;;;;;;;;;;;;;;;
; ASN
;;;;;;;;;;;;;;;;;;;;
#define gd_42N 130.0000 1.5000 2
#define gd_42N 100.0000 1.5000 2
; Backbone dihedral angle -N-CA-C-N- ASN
;
#define gd_43N 15.0000 0.600 3
#define gd_43N -35.0000 1.700 3
; Backbone dihedral angle -C-N-CA-C- ASN
;
#define gd_44N -110.000 3.3 1
#define gd_44N -85.000 2.7 1
; Backbone dihedral angle -C-N-CA-C- ASN
;
#define gd_45N 180.00 2.6 1
#define gd_44Nb 30.000 2.2 4
; Backbone dihedral angle -C-N-CA-C- ASN
;
#define gd_45N 0.00 1.6 1
; Backbone dihedral angle -N-CA-C-N- ASN
;
;;;;;;;;;;;;;;;;;;;;
Expand All @@ -421,31 +424,32 @@
;;;;;;;;;;;;;;;;;;;;
; CYS
;;;;;;;;;;;;;;;;;;;;
#define gd_42C 98.0000 2.0000 2
#define gd_42C 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- CYS
;
#define gd_43C 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43C 70.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- CYS
;
#define gd_43Cb -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_44C 68.000 3 1
; Backbone dihedral angle -C-N-CA-C- CYS
;
#define gd_44C 68.000 3.0 1
#define gd_43Cb -10.0000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- CYS
;
#define gd_45C -125.00 1.0 1
;
#define gd_45C 0.00 5.50 1
; Backbone dihedral angle -N-CA-C-N- CYS
;
;;;;;;;;;;;;;;;;;;;;
;GLU
;;;;;;;;;;;;;;;;;;;;
#define gd_42E 120.0000 2.5000 2
#define gd_42E 90.0000 2.5000 2
; Backbone dihedral angle -N-CA-C-N- GLU
;
#define gd_43E 15.0000 2.60 3 ;heigher k to shift down J coupling and have a cleaner distinction between betas
; Backbone dihedral angle -C-N-CA-C- GLU
;
#define gd_44E -120.000 1.50 1
#define gd_44E -160.000 1.50 1
; Backbone dihedral angle -C-N-CA-C- GLU
;
#define gd_45E 180.00 2.900 1
Expand All @@ -454,28 +458,30 @@
;;;;;;;;;;;;;;;;;;;;
; HIS
;;;;;;;;;;;;;;;;;;;;
#define gd_42H 150.0000 2.5000 2
#define gd_42H 80.0000 2.5000 2
; Backbone dihedral angle -N-CA-C-N- HIS
;
#define gd_43H 15.0000 0.20 3
#define gd_43H -50.0000 2.70 3
; Backbone dihedral angle -C-N-CA-C- HIS
;
#define gd_44H -110.000 3.10 1
#define gd_44H -25.000 1.60 1
; Backbone dihedral angle -C-N-CA-C- HIS
#define gd_44Hb 40.000 2.40 4
; Backbone dihedral angle -C-N-CA-C- HIS
;
#define gd_45H 160.00 0.5 1
#define gd_45H 0.00 3.0 1
; Backbone dihedral angle -N-CA-C-N- HIS
;
;;;;;;;;;;;;;;;;;;;;
; LEU
;;;;;;;;;;;;;;;;;;;;
#define gd_42L 120.0000 2.5000 2
#define gd_42L 90.0000 2.5000 2
; Backbone dihedral angle -N-CA-C-N- LEU
;
#define gd_43L 15.0000 0.600 3
; Backbone dihedral angle -C-N-CA-C- LEU
;
#define gd_44L -140.000 2.5 1
#define gd_44L -160.000 2.5 1
; Backbone dihedral angle -C-N-CA-C- LEU
;
#define gd_45L 180.00 2.0 1
Expand All @@ -484,7 +490,7 @@
;;;;;;;;;;;;;;;;;;;;
; MET
;;;;;;;;;;;;;;;;;;;;
#define gd_42M 120.0000 2.5000 2
#define gd_42M 90.0000 2.5000 2
; Backbone dihedral angle -N-CA-C-N- MET
;
#define gd_43M 15.0000 0.600 3
Expand All @@ -499,13 +505,13 @@
;;;;;;;;;;;;;;;;;;;;
; ARG
;;;;;;;;;;;;;;;;;;;;
#define gd_42R 120.0000 2.5000 2
#define gd_42R 95.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- ARG
;
#define gd_43R 15.0000 1.600 3
; Backbone dihedral angle -C-N-CA-C- ARG
;
#define gd_44R -110.000 2.50 1
#define gd_44R -150.000 2.50 1
; Backbone dihedral angle -C-N-CA-C- ARG
;
#define gd_45R 180.000 2.50 1
Expand All @@ -514,31 +520,31 @@
;;;;;;;;;;;;;;;;;;;;
; TRP
;;;;;;;;;;;;;;;;;;;;
#define gd_42W 98.0000 2.0000 2
#define gd_42W 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- TRP
;
#define gd_43W 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43W 80.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- TRP
;
#define gd_43Wb -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Wb -10.000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- TRP
;
#define gd_44W 68.000 3.0 1
; Backbone dihedral angle -C-N-CA-C- TRP
;
#define gd_45W -125.00 2.0 1
#define gd_45W 0.00 6.0 1
; Backbone dihedral angle -N-CA-C-N- TRP
;
;;;;;;;;;;;;;;;;;;;;
; GLN
;;;;;;;;;;;;;;;;;;;;
#define gd_42Q 120.0000 1.5000 2
#define gd_42Q 90.0000 1.5000 2
; Backbone dihedral angle -N-CA-C-N- GLN
;
#define gd_43Q 15.0000 1.000 3
; Backbone dihedral angle -C-N-CA-C- GLN
;
#define gd_44Q -140.000 2.60 1
#define gd_44Q 180.000 2.60 1
; Backbone dihedral angle -C-N-CA-C- GLN
;
#define gd_45Q 180.000 2.50 1
Expand All @@ -547,122 +553,128 @@
;;;;;;;;;;;;;;;;;;;;
; LYS
;;;;;;;;;;;;;;;;;;;;
#define gd_42K 150.0000 1.5000 2
#define gd_42K 100.0000 2.3000 2
; Backbone dihedral angle -N-CA-C-N- LYS
;
#define gd_43K 15.0000 2.000 3
#define gd_43K 30.0000 2.000 3
; Backbone dihedral angle -C-N-CA-C- LYS
;
#define gd_44K -120.000 1.00 1
#define gd_44K 0.000 1.50 1
; Backbone dihedral angle -C-N-CA-C- LYS
;
#define gd_45K 180.000 1.40 1
#define gd_44Kb 65.000 1.80 4
; Backbone dihedral angle -C-N-CA-C- LYS
;
#define gd_45K 0.000 3.0 1
; Backbone dihedral angle -N-CA-C-N- LYS
;
;;;;;;;;;;;;;;;;;;;;
; ILE
;;;;;;;;;;;;;;;;;;;;
#define gd_42I 98.0000 2.0000 2
#define gd_42I 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- ILE
;
#define gd_43I 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43I 80.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- ILE
;
#define gd_43Ib -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Ib -10.0000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- ILE
;
#define gd_44I 68.000 3.0 1
; Backbone dihedral angle -C-N-CA-C- ILE
;
#define gd_45I -125.00 1.0 1
#define gd_45I 0.00 6.0 1
; Backbone dihedral angle -N-CA-C-N- ILE
;
;;;;;;;;;;;;;;;;;;;;
; VAL
;;;;;;;;;;;;;;;;;;;;
#define gd_42V 98.0000 2.0000 2
#define gd_42V 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- VAL
;
#define gd_43V 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43V 95.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- VAL
;
#define gd_43Vb -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Vb -10.0000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- VAL
;
#define gd_44V 68.000 3.0 1
#define gd_44V 50.000 3.0 1
; Backbone dihedral angle -C-N-CA-C- VAL
;
#define gd_45V -125.00 0.0 1
#define gd_45V 0.00 6.0 1
; Backbone dihedral angle -N-CA-C-N- VAL


;;;;;;;;;;;;;;;;;;;;
; PHE
;;;;;;;;;;;;;;;;;;;;
#define gd_42F 98.0000 2.0000 2
#define gd_42F 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- PHE
;
#define gd_43F 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43F 80.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- PHE
;
#define gd_43Fb -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Fb -10.0000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- PHE
;
#define gd_44F 68.000 3.0 1
; Backbone dihedral angle -C-N-CA-C- PHE
;
#define gd_45F -125.00 0.7 1
#define gd_45F 0.00 5.7 1
; Backbone dihedral angle -N-CA-C-N- PHE

;;;;;;;;;;;;;;;;;;;;
;SER
;;;;;;;;;;;;;;;;;;;;
#define gd_42S 120.0000 2.5000 2
#define gd_42S 110.0000 2.9000 2
; Backbone dihedral angle -N-CA-C-N- SER
;
#define gd_43S 15.0000 2.000 3
#define gd_43S -15.0000 2.000 3
; Backbone dihedral angle -C-N-CA-C- SER
;
#define gd_44S -10.000 1.50 1
; Backbone dihedral angle -C-N-CA-C- SER
;
#define gd_44S -140.000 1.50 1
#define gd_44Sb 40.000 1.70 4
; Backbone dihedral angle -C-N-CA-C- SER
;
#define gd_45S 180.00 0.60 1
#define gd_45S 0.00 3.00 1
; Backbone dihedral angle -N-CA-C-N- SER
;
;;;;;;;;;;;;;;;;;;;;
;THR
;;;;;;;;;;;;;;;;;;;;
#define gd_42T 98.0000 2.0000 2
#define gd_42T 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- THR
;
#define gd_43T 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43T 80.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- THR
;
#define gd_43Tb -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Tb -10.0000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- THR
;
#define gd_44T 68.000 3.0 1
; Backbone dihedral angle -C-N-CA-C- THR
;
#define gd_45T -125.00 1.5 1
#define gd_45T 0.00 6.0 1
; Backbone dihedral angle -N-CA-C-N- THR

;;;;;;;;;;;;;;;;;;;;
; TYR
;;;;;;;;;;;;;;;;;;;;
#define gd_42Y 98.0000 2.0000 2
#define gd_42Y 30.0000 2.0000 2
; Backbone dihedral angle -N-CA-C-N- TYR
;
#define gd_43Y 70.0000 4.300 3 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Y 80.0000 2.200 3 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- TYR
;
#define gd_43Yb -24.0000 5.500 2 ; lower k for higher J coupling and more population in intermediate beta region
#define gd_43Yb -10.0000 2.700 2 ; lower k for higher J coupling and more population in intermediate beta region
; Backbone dihedral angle -C-N-CA-C- TYR
;
#define gd_44Y 68.000 3.0 1
; Backbone dihedral angle -C-N-CA-C- TYR
;
#define gd_45Y -125.00 1.5 1
#define gd_45Y 0.00 5.5 1
; Backbone dihedral angle -N-CA-C-N- TYR


Expand Down
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