[gmx-users] create topology other solvent
Nur Syafiqah Abdul Ghani
pqah123 at gmail.com
Tue Sep 11 05:33:02 CEST 2012
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?
Nur Syafiqah Abdul Ghani,
Theoretical and Computational Chemistry Laboratory,
Department of Chemistry,
Faculty of Science,
Universiti Putra Malaysia,
alternative email : syafiqahabdulghani at gmail.com
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