RE: [gmx-users] equilibration of the simulated systems

. > -Original Message- > From: gmx-users-boun...@gromacs.org [mailto:gmx-users- > boun...@gromacs.org] On Behalf Of Za Pour > Sent: Wednesday, 8 May 2013 4:58 AM > To: gmx-users@gromacs.org > Subject: [gmx-users] equilibration of the simulated systems > >  Dear gmx users > wou

Re: [gmx-users] equilibration of the simulated systems

yes. you can use g_energy to plot what you need (T, density or whatever) and decide if it is acceptable or not. In the latter case you simply have to extend your run (see http://www.gromacs.org/Documentation/How-tos/Extending_Simulations) cheers Francesco On Tue, 7 May 2013, at 06:58 PM, Za Pou

[gmx-users] equilibration of the simulated systems

 Dear gmx users would you please tell me how I can be sure that my simulation time is long enough? is it appropriate way to use g_energy program and calculate total energy ?  thank you -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please