[gmx-users] Is the AMBER or CHARMM Force field running in GROMACS

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Thu Jul 15 10:09:20 CEST 2004


I've been using the ambconv package from the 'contributions' section
of the website to use the Amber force field. However this approach
relies on you  having the Amber program package to set up your
topology and parameter files. Someone else would have to tell you if
native gromacs parameters for Amber force fields exist -- there has
been quite a lot of mention of this possibility on the mailing lists
before, as you've probably read.
If you do go the ambconv route, I can give you some pointers -- there
are some small modifications necessary to the downloadable code.

David Evans
London School of Pharmacy

---- Message from <p.keymer at student.qut.edu.au> at 2004-07-15
11:54:02 ------
>Dear gmx-users
>I am a new user to GROMACS and wanr to run a simulation of a 
>protien-DNA interaction.  I have had a look at the gmx-users 
>archive and everyone suggests either AMBER or CHARMM for 
>this.  It was mentioned that The Pande group 
>(folding.stanford.edu) was working on incoroprating the 
>force fields into GROMACS.  Has there been any progress 
>Philip Keymer
>gmx-users mailing list
>gmx-users at gromacs.org
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.

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