chemical chemical calculation or use equivalent
parameters. (but this is more a topic for the amber mailing list...)
kind regards,
servaas
Message: 6
Date: Mon, 31 Mar 2008 10:25:17 -0400
From: "Xiangyu Fan" <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] Re: Help needed on using gen
Hi Servaas,
Thanks for your reply. Your inforamtion is very helpful. Now I am trying to
write the topology file by myself when dealing with a small molecule. I
have know their conversion relationship, but in my case, I want to fix a few
atoms in a plane. From the gaff.dat file , I can see the pa
I don't think you can generate your topology from the pdb file with
gromacs in this case (with gaff). You can first make it in amber and
than convert it to gromacs.
On this website is the info you need, in the FAQs there is a link to
dowload the script to do the job.
http://chemistry.csulb.edu/ffam
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