Hello,
If you want to use CHARMM for your simulations, do not use PRODRUG to construct
your parameters but use ParamChem, instead.
https://www.paramchem.org/
Stéphane
--
Message: 2
Date: Wed, 12 Jul 2017 14:36:27 +0500
From: maria khan <mariabiochemi...@gmail.com>
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] topology servers versus ff.
Message-ID:
<caenliddelrz5kj+hotxbvguvvmt9ecwmh4o7qeoljcantnd...@mail.gmail.com>
Content-Type: text/plain; charset="UTF-8"
Dear gromacs users..
while using charmm27 can i use PRODRUG for topology building.??
when im using prodrug pdb2gmx gives me error of missing atoms but when i
use charmm ff,it doesnt give me that error,so proceeding with charmm27 i
made ligand topology by prodrug and used it for further simulation,when
comes to adding ions step it gives me error of ""atomtypes CH3 not found"".
thanks.
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