Yes it worked. Thanks :) On Tue, Jan 17, 2012 at 10:26 PM, Justin A. Lemkul <[email protected]> wrote:
> > > aiswarya pawar wrote: > >> Hi users, >> >> Am trying to run the grimaces gpu version. I receive an error while doing >> the nvt step . my nvt.mdp file goes like this= >> >> ; VARIOUS PREPROCESSING OPTIONS >> title = NVT simulation (constant number, volume and >> temperature) >> cpp = /lib/cpp >> >> ; RUN CONTROL PARAMETERS >> integrator = md >> dt = 0.002 >> nsteps = 1250 >> >> ; OUTPUT CONTROL OPTIONS >> nstxout = 0 ; No output, except for >> last frame (coordinates) >> nstvout = 0 ; No output, except for >> last frame (velocities) >> nstfout = 0 ; No output, except for >> last frame (forces) >> nstlog = 1 ; Write every step to the >> log nstenergy = 5 ; Write energies at >> every step >> nstxtcout = 0 ; Do not write a >> compressed trajectory >> energygrps = System ; Write energy >> information separately for these groups >> >> ; NEIGHBORSEARCHING PARAMETERS >> nstlist = 5 >> ns-type = Grid >> pbc = xyz >> rlist = 0.9 >> >> ; OPTIONS FOR ELECTROSTATICS AND VDW >> coulombtype = PME >> rcoulomb = 0.9 >> epsilon_rf = 54 >> vdw-type = Cut-off >> rvdw = 1.4 >> >> ; Temperature coupling tcoupl = Berendsen >> tc-grps = System >> tau_t = 0.1 0.1 >> ref_t = 300 300 >> >> ; Pressure coupling pcoupl = no >> >> ; OPTIONS FOR BONDS constraints = hbonds >> >> >> i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values and >> 2 tau_t values" >> >> please tell me whats wrong. >> >> > Precisely what it says. You specify one group to be coupled (System), but > then provide coupling information for two groups. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >
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