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Message: 8
Date: Wed, 13 Feb 2013 08:28:00 -0500
From: Justin Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] md with multiple ligands
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 511b94e0.4040...@vt.edu
Content-Type: text
Dear gromacs users,
I wish to run a protein ligand md in Gromacs 4.5.3 with charmm force
field. Its a dimeric protein with a MG ion and 2 ligands bound to two
active sites. I wish to run the dimer and there would be 4 ligands. I
generated the topology files (.itp) of ligands using SWISSPARAM.
On 2/13/13 5:24 AM, Ansuman Biswas wrote:
Dear gromacs users,
I wish to run a protein ligand md in Gromacs 4.5.3 with charmm force
field. Its a dimeric protein with a MG ion and 2 ligands bound to two
active sites. I wish to run the dimer and there would be 4 ligands. I
generated the
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Message: 8
Date: Wed, 13 Feb 2013 08:28:00 -0500
From: Justin Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] md with multiple ligands
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 511b94e0.4040...@vt.edu
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
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