Re: [gmx-users] Regarding tc-grps

Thank you Justin and Peter for the valuable inputs. *Anurag Dobhal* *Graduate Student (Bioprocess Technology)* *Institute of Chemical Technology, Mumbai* On Thu, Sep 29, 2016 at 8:25 PM, Peter Kroon wrote: > Hi, > > please see

Re: [gmx-users] Regarding tc-grps

Hi, please see http://www.gromacs.org/Documentation/Terminology/Thermostats The number of molecule types (what you call groups?) in your .top file are not relevant for the number of tc groups you make. You need to make sure your system obeys a boltzmann distribution (or maxwell? I'm not sure).

Re: [gmx-users] Regarding tc-grps

Thank you Justin for the reply. Actully when I am simulating the polymer in solvent (Water) the system is getting properly simulated in NVT,NPT equilibration and production run steps. But when the same system is simulated without water ( I kept only one tc-grp in the .mdp file) the system is

Re: [gmx-users] Regarding tc-grps

On 9/29/16 11:05 AM, Anurag Dobhal wrote: Thank you Justin for the reply. Actully when I am simulating the polymer in solvent (Water) the system is getting properly simulated in NVT,NPT equilibration and production run steps. But when the same system is simulated without water ( I kept only

Re: [gmx-users] Regarding tc-grps

On 9/29/16 10:31 AM, Anurag Dobhal wrote: Dear Gromacs users, I am simulating a polymer chain without any solvent using OPLS AA force field, how many tc-grps should I put in the .mdp file ? as there is only one 1 group in the topol.top file. Then what option do you have? If you've got a