Re : [gmx-users] trjconv : error

Hi Nilesh, If you need the whole system you maybe don't need to include the -n flag in the tpbconv command it will still create your new tpr file for continuing your work without errors, I had earlier some similar problem. But as Justin mentioned it is due to some specification in the mpd as f

Re : [gmx-users] PULL CODE AND NpT ensemble

Hi Berk, Thanks for your answer. I just want to be sure that the procedure is correct. No I do not look at the pressure/volume fluctutation. But I do want to make a clever choice of the ensemble so that no significant extra artifact are generated, since the number of contraint to be calculated

[gmx-users] PULL CODE AND NpT ensemble

Hi all, I would like to use pull code to evaluate the free energy of pulling system1 from system2. Free energy calculation should be done for NpT ensemble. All tutorials found for calculating free energy used 1) berensen for T and P coupling or 2) berensen for T coupling AND Parrinelo for P cou