Dear All, Based on the on-line Lysozyme tutorial, I started a MD from energy minimization to NVT equlibation to NPT equlibration, and I am now in the production MD step.
When I checked my Directory containing all the MD files for the whole MD process, I find there is a "mdout.mdp". Is my understanding correct on that, in the energy minimization step, it will create a "mdout.mdp" file, and in any of the following of NVT equlibation, NPT equlibration and production MD step, a "mdout.mdp" file will be created and automatically replaced the "mdout.mdp" file created in the previous step? As I mentioned, currently I was in the production M step, and if I intentionally delete the "mdout.mdp" file from the Directory, how does it affect my production MD? The next question, during my production MD step, I checked my Directory, and here let me take the NVT related files as example, I found there were a nvt.cpt and a nvt_prev.cpt file. Suppose my NVT equilibration step lasts for 100 ps, is the nvt.cpt the file created by "gmx grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -o npt.tpr", and the nvt_prev.cpt the cpt file created at the end of "gmx mdrun -deffnm npt -v &", and this nvt_prev.cpt file will be used at the beginning of the next step NPT equilibration? Brett -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
