[gmx-users] ffoplsaa.atp

[David van der Spoel]

On Thu, 2003-04-03 at 09:31, Nguyen Hoang Phuong wrote:
> 
> > On Thu, 2003-04-03 at 09:07, Nguyen Hoang Phuong wrote:
> > >
> > > Dear All,
> > >
> > > I would like to change mass of H-atom of flexible SPC water using OPLS
> > > forcefield. I copy the file ffoplsaa.atp to the working directory and
> > > change mass there. Will GROMACS read this file? Thanks.
> > >
> 
> > you can change the mass in the flexpsc.itp file in your working
> > directory. That should suffice.
> 
> But in the flexpsc.itp file, no values of mass are present if the OPLS ff
> is used.
But you can add them right after the charge (see manual). 
It means you will not need to modify the ffopls file. By the way the
.atp file is not used by grompp (and the masses in there are never used
at all).

Finally grompp has a -deuterate option IIRC.

 
> > > Phuong
> > >
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> > --
> > Groeten, David.
> > ________________________________________________________________________
> > Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
> > Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> > phone:	46 18 471 4205		fax: 46 18 511 755
> > spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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