[gmx-users] Help !!

[Anton Feenstra]

Pawan wrote:

> 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.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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