[gmx-users] TIP3P water box

[Andrew Paluch]

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, kecy_wu at sina.com 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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