/usr/share/gromacs/top/flexwat-ferguson.itp is in gromacs-data 4.5.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 | ;
; D. M. Ferguson: Parametrization and Evaluation of a Flexible Water Model
; J. Comp. Chem. 16(4), 501-511 (1995)
;
; Implementation in Gromacs by David van der Spoel
; 06 April 2000
;
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 1 no 1.0 1.0
[ atomtypes ]
;name mass charge ptype c6 c12
OW 15.99940 0.000 A 2.6171E-03 2.7196E-06
HW 1.00800 0.000 A 0 0
[ moleculetype ]
; molname nrexcl
SOL 2
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 OW 1 SOL OW 1 -0.826
2 HW 1 SOL HW1 1 0.413
3 HW 1 SOL HW2 1 0.413
[ bonds ]
;
; Original parameters are:
; kb = 547.5 kcal/mol/A^2
; kcub = -1.65 / A
;
; i j funct length kb kcub
1 2 4 0.1 229074 -16.5
1 3 4 0.1 229074 -16.5
[ angles ]
;
; Original parameters are:
; kt = 49.9 kcal/mol/rad^2 (x 2 for a different functional form)
;
; i j k funct angle force.c.
2 1 3 1 109.5 417.6
|