[gmx-users] create topology other solvent
Mark.Abraham at anu.edu.au
Tue Sep 11 06:17:44 CEST 2012
On 11/09/2012 1:33 PM, Nur Syafiqah Abdul Ghani wrote:
> Dear all users,
> I had this problem and i dont know how to solve it.I need to create
> other co-solvent which does not have in pdb bank.
> I to optimize it by using GAMESS software and do RESP for charge
> calculation.When i do all this part there some error happened and
> I manage to solve that part. Unfortunately there are no coordinate
> that create. I have been told to do it by using amber for charge
> calculation before can use it in gromacs.
> Any suggestion to produce this cosolvent with pdb format?
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