[gmx-users] energy group tables

[Mark Abraham]

Try it! You surely have a test run that will show that your tables work,
before you launch into production work, right? :-)
On Nov 26, 2013 5:16 AM, "Chandan Choudhury" <iitdckc at gmail.com> wrote:

> On Mon, Nov 25, 2013 at 11:22 PM, Humberto Saint-Martin
> <xibastmp at gmail.com>wrote:
>
> > Hi, Chandan,
> >
> > Within the *.mdp file you have to write the pairs without hyphens.
> > Following
> > your example, if you
> > specify
> >
> > energygrps = A B C
> >
> > then the tables should be declared as folows:
> >
> > energygrp_table = A A A B A C B C C C
> >
>
> Does the order of declaration matters? If I define like this :
> energygrp_table          = A A B B C C A B A C B C
> Is this correct?
>
> If the order doesnot matter, then Gromacs should be able to take care of
> non-bonded interactions between the energy groups.
>
>
> > Needless to say, the corresponding tables should be present in the
> > directory:
> >
> > table_A_A.xvg
> > table_A_B.xvg
> > table_A_C.xvg
> > table_B_C.xvg
> > table_C_C.xvg
> >
>
>  I do have the corresponding tables.
>
> >
> > Hopefully this helps.
> >
> > --
> > View this message in context:
> >
> http://gromacs.5086.x6.nabble.com/energy-group-tables-tp5012776p5012782.html
> > Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> > --
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