[gmx-users] RE: modelling a new molecule in OPLS

[Vitaly Chaban]

> I have built an all atom topology file for "chaps" as i have already
> discussed in previous mails, with charges from Gaussian DFT. The current
> problem is with the grompp.
I think you should at least consult the existing examples of force
fields.

Also, everybody here will be very happy if you not send so lengthy messages to
the list. There's no sense to cite all errors the programme displays.

-- 
Vitaly V. Chaban