Re: [gmx-users] TIP3P water box

kecy...@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: HW isn't a valid atom typ

Re: [gmx-users] TIP3P water box

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...@sina.com wrote: Hello,I want to use spc216.gro an

[gmx-users] TIP3P water box

 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 ] ;