[gmx-users] nvt T coupling group problem

[rajat desikan]

If the rest of your system is just water and ions, couple them separately
into another group and include it in your .mdp file.


On Sat, Jun 1, 2013 at 2:23 PM, neshat haq <neshathaq at gmail.com> wrote:

> Hello everyone
> I have a protein with covalently attached prosthetic group.
> Now while trying use thermostat I grouped the protein and prosthetic
> group though an index file as"Protein_pro"
> my Tc group is as"tc-grps        = Protein_pro Non-Protein"
> Now issuing the grompp for nvt step, following error is appearing
>
> Atom 1076 in multiple T-Coupling groups (1 and 2)
> This is very obvious that the prosthetic group will be in nonprotein index.
> The how to couple the prosthetic group and protein together with non
> protein.
> Or is it fine to couple a part of protein (prostheic group) with
> nonprotein.
> Any suggestion will be highly regarded.
>
>
> --
> Best regards
> Neshatul Haque
> PhD, Dpt of Biotechnology
> university of hyderabad
> --
> gmx-users mailing list    gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>



-- 
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore