[gmx-users] Help !!
feenstra at chem.vu.nl
Thu Aug 5 10:39:49 CEST 2004
> Dear Anton,
> Thanks for your kind reply. I am a new user of gromacs and i want to do
> simulation of my molecules using OPLS force field. So what type of water
> models (spc216, spc, spce, tip3p, tip4p, tip5p) are suitable for OPLS
> force field?
You should use the water model that is part of OPLS (these are in general
*not* exchangable!). Since I don't use OPLS, I can't help you further.
> I have tried tip4p water model for my molecule using OPLS force field and
> i am getting warning that charge = -1.99. If the charge = -2.0, i know
> how to solve it, but getting charge = -1.99 i don't know who to solve it?
> And also from where i can get tip3p.gro?
It should be identical to 'spc216.gro', except that atom names may differ.
By the way, I put this thread back on the list.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
| | (Red Hot Chili Peppers) |
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