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minor changes to HPS parameter references
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@noinil
noinil committed Feb 2, 2022
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Showing 1 changed file with 43 additions and 43 deletions.
86 changes: 43 additions & 43 deletions param/atom_types.itp
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Original file line number Diff line number Diff line change
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[ cg_IDR_HPS_atomtypes ]
;name mass charge sigma lambda
; Dignon PLoS Comput. Biol. 2018
; HPS-KR - Dignon PLoS Comput. Biol. 2018
; ALA 71.080 0.0 0.504 0.730
; ARG 156.200 1.0 0.656 0.000
; ASN 114.100 0.0 0.568 0.432
Expand All @@ -146,7 +146,7 @@
; TRP 186.200 0.0 0.678 0.946
; TYR 163.200 0.0 0.646 0.865
; VAL 99.070 0.0 0.586 0.892
; Regy Protein Sci. 2021
; HPS-Urry - Regy Protein Sci. 2021
; ARG 156.190 1.0 0.656 0.479
; ASP 115.090 -1.0 0.558 0.214
; ASN 114.100 0.0 0.568 0.508
Expand All @@ -167,48 +167,48 @@
; ILE 113.160 0.0 0.618 0.626
; PRO 97.120 0.0 0.556 0.679
; PHE 147.180 0.0 0.636 0.744
; Dannenhoffer-Lafage JPCB 2021
ALA 71.080 0.0 0.504 0.51507
ARG 156.200 1.0 0.656 0.24025
ASN 114.100 0.0 0.568 0.78447
ASP 115.100 -1.0 0.558 0.30525
CYS 103.100 0.0 0.548 0.46169
GLN 128.100 0.0 0.602 0.29516
GLU 129.100 -1.0 0.592 0.42621
GLY 57.050 0.0 0.450 1.24153
HIS 137.100 0.5 0.608 0.55537
ILE 113.200 0.0 0.618 0.83907
LEU 113.200 0.0 0.618 0.51207
LYS 128.200 1.0 0.636 0.47106
MET 131.200 0.0 0.618 0.64648
PHE 147.200 0.0 0.636 1.17854
PRO 97.120 0.0 0.556 0.34128
SER 87.080 0.0 0.518 0.11195
THR 101.100 0.0 0.562 0.27538
TRP 186.200 0.0 0.678 0.97588
TYR 163.200 0.0 0.646 1.04266
VAL 99.070 0.0 0.586 0.55645
; HPS-FB - Dannenhoffer-Lafage JPCB 2021
; ALA 71.080 0.0 0.504 0.51507
; ARG 156.200 1.0 0.656 0.24025
; ASN 114.100 0.0 0.568 0.78447
; ASP 115.100 -1.0 0.558 0.30525
; CYS 103.100 0.0 0.548 0.46169
; GLN 128.100 0.0 0.602 0.29516
; GLU 129.100 -1.0 0.592 0.42621
; GLY 57.050 0.0 0.450 1.24153
; HIS 137.100 0.5 0.608 0.55537
; ILE 113.200 0.0 0.618 0.83907
; LEU 113.200 0.0 0.618 0.51207
; LYS 128.200 1.0 0.636 0.47106
; MET 131.200 0.0 0.618 0.64648
; PHE 147.200 0.0 0.636 1.17854
; PRO 97.120 0.0 0.556 0.34128
; SER 87.080 0.0 0.518 0.11195
; THR 101.100 0.0 0.562 0.27538
; TRP 186.200 0.0 0.678 0.97588
; TYR 163.200 0.0 0.646 1.04266
; VAL 99.070 0.0 0.586 0.55645
; Tesei PNAS 2021
; ARG 156.190 1.0 0.656 0.7249915947715212
; ASP 115.090 -1.0 0.558 0.029182123776349763
; ASN 114.100 0.0 0.568 0.43832729970272843
; GLU 129.110 -1.0 0.592 0.006100281608649786
; LYS 128.170 1.0 0.636 0.058617173158697924
; HIS 137.140 0.0 0.608 0.46519480823469783
; GLN 128.130 0.0 0.602 0.3268188050525212
; SER 87.080 0.0 0.518 0.46485701300656046
; CYS 103.140 0.0 0.548 0.610362354303913
; GLY 57.050 0.0 0.450 0.7012713677972457
; THR 101.110 0.0 0.562 0.5379777613307019
; ALA 71.070 0.0 0.504 0.0011162643859539204
; MET 131.200 0.0 0.618 0.7458993420826714
; TYR 163.180 0.0 0.646 0.9950108229594323
; VAL 99.130 0.0 0.586 0.41850068525598694
; TRP 186.220 0.0 0.678 0.9844235478393931
; LEU 113.160 0.0 0.618 0.5563020305733198
; ILE 113.160 0.0 0.618 0.6075268330845265
; PRO 97.120 0.0 0.556 0.37296418535993475
; PHE 147.180 0.0 0.636 0.9216959832175945
ARG 156.190 1.0 0.656 0.7249915947715212
ASP 115.090 -1.0 0.558 0.029182123776349763
ASN 114.100 0.0 0.568 0.43832729970272843
GLU 129.110 -1.0 0.592 0.006100281608649786
LYS 128.170 1.0 0.636 0.058617173158697924
HIS 137.140 0.0 0.608 0.46519480823469783
GLN 128.130 0.0 0.602 0.3268188050525212
SER 87.080 0.0 0.518 0.46485701300656046
CYS 103.140 0.0 0.548 0.610362354303913
GLY 57.050 0.0 0.450 0.7012713677972457
THR 101.110 0.0 0.562 0.5379777613307019
ALA 71.070 0.0 0.504 0.0011162643859539204
MET 131.200 0.0 0.618 0.7458993420826714
TYR 163.180 0.0 0.646 0.9950108229594323
VAL 99.130 0.0 0.586 0.41850068525598694
TRP 186.220 0.0 0.678 0.9844235478393931
LEU 113.160 0.0 0.618 0.5563020305733198
ILE 113.160 0.0 0.618 0.6075268330845265
PRO 97.120 0.0 0.556 0.37296418535993475
PHE 147.180 0.0 0.636 0.9216959832175945
; Regy NAR 2020
RA 329.200 -1.0 0.844 -0.054
RC 305.200 -1.0 0.822 -0.027
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