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water molecules on gromacs simulation to charmm crd format
#38034 08/13/20 03:48 PM
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vht Offline OP
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Dear All,

I have a system that needs to be treated quantum mechanically therefore I ran 200ns MD simulation from gromacs first.So I thought to do the qm/mm from last frame of gromacs 200ns simulation in charmm. Converting protein and ligands into charmm crd files is possible but I haven't seen any post regarding on converting equilibrated water molecules into charmm crd file. What I would like to ask that is it possible to convert water pdb file from gromacs simulation into charmm crd?

Appreciate if you can help on this.

Re: water molecules on gromacs simulation to charmm crd format
vht #38035 08/13/20 04:28 PM
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rmv Online Content
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CHARMM can read PDB files and write out COOR CARD files.


Rick Venable
computational chemist


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