[gmx-users] Is the AMBER or CHARMM Force field running in GROMACS
gmx3 at hotmail.com
Thu Jul 15 12:18:28 CEST 2004
>From: Michel Cuendet <michel.cuendet at epfl.ch>
>Reply-To: michel.cuendet at epfl.ch,Discussion list for GROMACS users
><gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: Re: [gmx-users] Is the AMBER or CHARMM Force field running in
>Date: Thu, 15 Jul 2004 11:06:58 +0200
>You can use Amber ff in gromacs, but be careful with the water. tip3p water
>converted with ambconv give very strange results for the pressure, and can
>even induce protein tearing apart (see previous postings on this list). To
>cure this problem, you have to replace the tip3p masses by the spc masses
>in your topology. This strange sensitivity of gromacs to the water atom
>masses is still an unsolved problem...
I had missed your previous mail on the pressure problem with tip3p.
Now that I have looked at it I noticed a bug in the settle code,
but this would only occur with free-energy turned on.
What this the case in your original tests?
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