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carlocamillonicarlocamilloni
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Merge pull request multi-ego#556 from multi-ego/revert-555-main_PDBdih_2
Revert "Main pd bdih 2"
2 parents 11bfe00 + 9522248 commit 82ca778

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6 files changed

+169
-436
lines changed

6 files changed

+169
-436
lines changed

‎multi-ego-basic.ff/aminoacids.rtp‎

Lines changed: 52 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -201,11 +201,11 @@
201201
[ dihedrals ]
202202
; ai aj ak al gromos type
203203
-CA -C N CA gd_14
204-
-C N CA C gd_44N
205-
-C N CA C gd_43N
204+
-C N CA C gd_44b
205+
-C N CA C gd_43b
206206
N CA CB CG gd_34
207-
N CA C +N gd_45N
208-
N CA C +N gd_42N
207+
N CA C +N gd_45b
208+
N CA C +N gd_42b
209209
CA CB CG ND2 gd_40
210210

211211
[ ASP ]
@@ -253,11 +253,11 @@
253253
[ dihedrals ]
254254
; ai aj ak al gromos type
255255
-CA -C N CA gd_14
256-
-C N CA C gd_44D
257-
-C N CA C gd_43D
256+
-C N CA C gd_44
257+
-C N CA C gd_43
258258
N CA CB CG gd_34
259-
N CA C +N gd_45D
260-
N CA C +N gd_42D
259+
N CA C +N gd_45
260+
N CA C +N gd_42
261261
CA CB CG OD1 gd_40
262262

263263
[ CYS ]
@@ -297,11 +297,11 @@
297297
[ dihedrals ]
298298
; ai aj ak al gromos type
299299
-CA -C N CA gd_14
300-
-C N CA C gd_44C
301-
-C N CA C gd_43C
300+
-C N CA C gd_44b
301+
-C N CA C gd_43b
302302
N CA CB SG gd_34
303-
N CA C +N gd_45C
304-
N CA C +N gd_42C
303+
N CA C +N gd_45b
304+
N CA C +N gd_42b
305305

306306
[ CYS2 ]
307307
[ atoms ]
@@ -450,11 +450,11 @@
450450
[ dihedrals ]
451451
; ai aj ak al gromos type
452452
-CA -C N CA gd_14
453-
-C N CA C gd_44g
454-
-C N CA C gd_43g
453+
-C N CA C gd_44b
454+
-C N CA C gd_43b
455455
N CA CB CG gd_34
456-
N CA C +N gd_45g
457-
N CA C +N gd_42g
456+
N CA C +N gd_45b
457+
N CA C +N gd_42b
458458
CA CB CG CD gd_34
459459
CB CG CD OE2 gd_40
460460

@@ -550,11 +550,11 @@
550550
[ dihedrals ]
551551
; ai aj ak al gromos type
552552
-CA -C N CA gd_14
553-
-C N CA C gd_44H
554-
-C N CA C gd_43H
553+
-C N CA C gd_44b
554+
-C N CA C gd_43b
555555
N CA CB CG gd_34
556-
N CA C +N gd_45H
557-
N CA C +N gd_42H
556+
N CA C +N gd_45b
557+
N CA C +N gd_42b
558558
CA CB CG ND1 gd_40
559559

560560
[ ILE ]
@@ -602,11 +602,11 @@
602602
[ dihedrals ]
603603
; ai aj ak al gromos type
604604
-CA -C N CA gd_14
605-
-C N CA C gd_44bb
606-
-C N CA C gd_43bb
605+
-C N CA C gd_44b
606+
-C N CA C gd_43b
607607
N CA CB CG1 gd_34
608-
N CA C +N gd_45bb
609-
N CA C +N gd_42bb
608+
N CA C +N gd_45b
609+
N CA C +N gd_42b
610610
CA CB CG1 CD gd_34
611611

612612
[ LEU ]
@@ -654,11 +654,11 @@
654654
[ dihedrals ]
655655
; ai aj ak al gromos type
656656
-CA -C N CA gd_14
657-
-C N CA C gd_44L
658-
-C N CA C gd_43L
657+
-C N CA C gd_44b
658+
-C N CA C gd_43b
659659
N CA CB CG gd_34
660-
N CA C +N gd_45L
661-
N CA C +N gd_42L
660+
N CA C +N gd_45b
661+
N CA C +N gd_42b
662662
CA CB CG CD1 gd_34
663663

664664
[ LYS ]
@@ -759,11 +759,11 @@
759759
[ dihedrals ]
760760
; ai aj ak al gromos type
761761
-CA -C N CA gd_14
762-
-C N CA C gd_44L
763-
-C N CA C gd_43L
762+
-C N CA C gd_44b
763+
-C N CA C gd_43b
764764
N CA CB CG gd_34
765-
N CA C +N gd_45L
766-
N CA C +N gd_42L
765+
N CA C +N gd_45b
766+
N CA C +N gd_42b
767767
CA CB CG SD gd_34
768768
CB CG SD CE gd_26
769769

@@ -830,11 +830,11 @@
830830
[ dihedrals ]
831831
; ai aj ak al gromos type
832832
-CA -C N CA gd_14
833-
-C N CA C gd_44b2
834-
-C N CA C gd_43b2
833+
-C N CA C gd_44b
834+
-C N CA C gd_43b
835835
N CA CB CG gd_34
836-
N CA C +N gd_45b2
837-
N CA C +N gd_42b2
836+
N CA C +N gd_45b
837+
N CA C +N gd_42b
838838
CA CB CG CD1 gd_40
839839

840840
[ PRO ]
@@ -923,11 +923,11 @@
923923
[ dihedrals ]
924924
; ai aj ak al gromos type
925925
-CA -C N CA gd_14
926-
-C N CA C gd_44s
927-
-C N CA C gd_43s
926+
-C N CA C gd_44
927+
-C N CA C gd_43
928928
N CA CB OG gd_34
929-
N CA C +N gd_45s
930-
N CA C +N gd_42s
929+
N CA C +N gd_45
930+
N CA C +N gd_42
931931

932932
[ THR ]
933933
[ atoms ]
@@ -971,11 +971,11 @@
971971
[ dihedrals ]
972972
; ai aj ak al gromos type
973973
-CA -C N CA gd_14
974-
-C N CA C gd_44t
975-
-C N CA C gd_43t
974+
-C N CA C gd_44
975+
-C N CA C gd_43
976976
N CA CB OG1 gd_34
977-
N CA C +N gd_45t
978-
N CA C +N gd_42t
977+
N CA C +N gd_45
978+
N CA C +N gd_42
979979

980980
[ TRP ]
981981
[ atoms ]
@@ -1136,11 +1136,11 @@
11361136
[ dihedrals ]
11371137
; ai aj ak al gromos type
11381138
-CA -C N CA gd_14
1139-
-C N CA C gd_44L
1140-
-C N CA C gd_43L
1139+
-C N CA C gd_44b
1140+
-C N CA C gd_43b
11411141
N CA CB CG gd_34
1142-
N CA C +N gd_45L
1143-
N CA C +N gd_42L
1142+
N CA C +N gd_45b
1143+
N CA C +N gd_42b
11441144
CA CB CG CD1 gd_40
11451145

11461146
[ VAL ]
@@ -1185,11 +1185,11 @@
11851185
[ dihedrals ]
11861186
; ai aj ak al gromos type
11871187
-CA -C N CA gd_14
1188-
-C N CA C gd_44bb
1189-
-C N CA C gd_43bb
1188+
-C N CA C gd_44b
1189+
-C N CA C gd_43b
11901190
N CA CB CG1 gd_34
1191-
N CA C +N gd_45bb
1192-
N CA C +N gd_42bb
1191+
N CA C +N gd_45b
1192+
N CA C +N gd_42b
11931193

11941194
[ DALA ]
11951195
[ atoms ]

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