----- Original Message ----- From: Gareth Tribello <[email protected]> Date: Thursday, September 16, 2010 4:33 Subject: Re: [gmx-users] Tabulated potentials and normal nonbonded interaction at the same time To: Discussion list for GROMACS users <[email protected]>
> Hello > > I think what you need to do is use multiple tables. So you > have one > table for your CG-solvent interaction with itself and then > another one > for your CG-solvent (uncharged) interactions. (This second table > would then just a tabulated version of the Lennard Jones interaction > or whatever you are using.) This page might be of help: > > http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials While this would work, the key piece of information is that GROMACS will permit you to use different tables only for selected inter-energy-group interactions. So the OP needs suitable energy groups, and only one table. The other groups use the normal interactions. Mark > > ciao > Gareth > > On Wed, Sep 15, 2010 at 5:40 PM, Thomas Schlesier > <[email protected]> wrote: > > Dear Gromacs-User, > > i want to try to simulate an atomistic molecule with CG- > solvent (uncharged). > > For the atomistic molecule i want to use the normal non-bonded > interactions,> but for the CG-solvent interaction with itself > and the molecule i need a > > tabulated potential. > > So my question is, is that possible to do in Gromacs? > > I looked a little bit into the manual and it seems that > tabulated potentials > > use the 'vdw_type' and/or the 'coulomb_type' keyword, which i > will need for > > the normal interactions. > > Greetings > > Thomas > > -- > > gmx-users mailing list [email protected] > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
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