[email protected] wrote:
Hello,I want to use spc216.gro and apply the tip3p.itp parameters, but
it would make a mistake for the pre-processor "grompp" ,it said can't
find HW atomtypes, the force file which I used is "ffG43a1.itp". my
tip3p.itp file is as follows:
HW isn't a valid atom type for ffG43a1. See the .atp file for what is. What
you probably want is H, not HW.
-Justin
/[ moleculetype ]
; molname nrexcl
SOL 2/
/[ atoms ]
; id at type res nr residu name at name cg nr charge
#ifdef _FF_OPLS
1 opls_111 1 SOL OW 1 -0.834
2 opls_112 1 SOL HW1 1 0.417
3 opls_112 1 SOL HW2 1 0.417
#endif
#ifdef _FF_CHARMM
1 OT 1 SOL OW 1 -0.834
2 HT 1 SOL HW1 1 0.417
3 HT 1 SOL HW2 1 0.417
#endif
#ifdef _FF_GROMACS
1 OWT3 1 SOL OW 1 -0.834
2 HW 1 SOL HW1 1 0.417
3 HW 1 SOL HW2 1 0.417
#endif
#ifdef _FF_GROMOS96
1 OWT3 1 SOL OW 1 -0.834
2 HW 1 SOL HW1 1 0.417
3 HW 1 SOL HW2 1 0.417
#endif/
/#ifdef FLEXIBLE
[ bonds ]
; i j funct length force.c.
1 2 1 0.09572 502416.0 0.09572 502416.0
1 3 1 0.09572 502416.0 0.09572 502416.0
/
/[ angles ]
; i j k funct angle force.c.
2 1 3 1 104.52 628.02 104.52 628.02 /
/#else
[ settles ]
; i j funct length
1 1 0.09572 0.15139/
/[ exclusions ]
1 2 3
2 1 3
3 1 2
#endif/
the version of the gromacs is 4.0.5.
Thank you for all your help !
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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