If you get this to work, you may still have problems as SPC and TIP3P
have different geometries. A box of 216 waters is pretty easy to
equilibrate; you could have this done for TIP3P in no time at all.
On Apr 16, 2010, at 4:46 AM, [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:
[ 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 !
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