Hi Vitaly, To get surface tension one needs to extend Z to get a surface. From bulk it is not possible to create a surface.
My problem is NVT crashes at step 0 and no energies or any other output file is written... On 5 April 2013 10:25, Dr. Vitaly Chaban <vvcha...@gmail.com> wrote: > > Hi all, > > > > I have problem ruunning NVT with Z direction extended to get surface > > tension of a polymer packed in a cell. I tried the same procedure for an > > alkane and NVT works well however for the polymer the run crashes at the > > very first step.. > > > > Doe anyone have clue what wrong could be? Many thanks. > > > > starting mdrun 'Polymer' > > 10000000 steps, 10000.0 ps. > > step 0 > > [node6:14338] *** Process received signal *** > > > > > > Hmmm. Is it not easier to get surface tension from bulk simulation?? > > On your error, I believe you broke some bond when extending your box in Z > direction. Check energies at step 0 to be completely sure. > > Dr. Vitaly Chaban > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
