Sorry, but that I sort of knew already dear Berk. The very particular thing that I observed is if you compare spc.itp and spce.itp from GMX 4.0.4, you will notice that spc.itp has #ifdef _FF_CHARMM ...
and spce.itp NOT! So, imagine someone running a MD with charmm and spce water and one will have problems I guess. Alan On Thu, Apr 2, 2009 at 13:48, <[email protected]> wrote: > > 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<<
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