Hi,
CHARMM will be included and fully supported in Gromacs 4.1.
AMBER on the other hand is provided as an external package.
This is mainly because is requires some residue renaming and other stuff
that pdb2gmx does currently does not support.
We want to support it, but we anyhow want to completely rewrite pdb2gmx,
so this might take some time.
Since AMBER is not included in the Gromacs package, the water itp files
have no AMBER specific stuff them.
Currently the proper way to use water models with AMBER in Gromacs is
to replace the include in the top file; e.g. for e.g. tip3p:
#include "tip3p.itp"
by
#include "ffamber_tip3p.itp"
Sorry for the inconvenience,
Berk
Date: Thu, 2 Apr 2009 11:04:56 +0100
From: [email protected]
To: [email protected]
Subject: [gmx-users] Water models for amber03
I was reviewing *.itp from GMX 4.0.4 and found that we now have _FF_CHARMM in,
e.g., tip3p.itp and spc.itp, but not in spce.itp, why not? Was it forgotten?
Anyone would kindly know something about it?
Cheers,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
_________________________________________________________________
What can you do with the new Windows Live? Find out
http://www.microsoft.com/windows/windowslive/default.aspx
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
