[gmx-users] ffoplsaa.atp

[Nguyen Hoang Phuong]

> 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.

> > 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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