[gmx-users] TIP3P water box

kecy_wu at sina.com kecy_wu at sina.com
Fri Apr 16 10:46:00 CEST 2010


 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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