[gmx-users] Generating GROMACS input file from the GAMESS output file

조영래 fandg90 at gmail.com
Mon Jul 10 08:32:17 CEST 2017

Thank you Justin
Every time your comment helped me.

I should compare two system that are Zn_binding protein and Fe_binding

So I need force field that satisfies the following conditions.
First, force field contains two metal ion (Fe and Zn)information.
Second, force field contain metal ion binding mode amino acid information
for example cysteine (CYM) in AMBER.

However many force fields did not satisfied above conditions.
So I would like to generate *.gro *itp file for metal atoms by GAMESS.
But according to your comment this is not correct.

In my case, the metal ions (Fe and Zn) binds one cysteine and two
I want to simulate these complexes (i.e. Fe_protein and Zn_protein complex).
Please suggest me an ideal force field that in able to be used for
sumulation of the avode mentaioned complexes.

Thank you a lot

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