Dear users, Its the continuation of the question I asked yesterday, Inorder to reduce the memory usage during g_saltbr calculations i got the trajectory of only protein, and tpr file without water and was able to successfully run it. But unfortunately this again got stopped at 36ns as it had stopped when i was using the whole trajectory. I tried with -dt 2, still the same problem exists. Kindly suggest a way out of this situation.
Thank you With Regards Kavya On Thu, Jul 12, 2012 at 6:11 PM, Kavyashree M <hmkv...@gmail.com> wrote: > Dear Sir, > > Thank you It worked :). a very usefull suggestion. > But it did not promt to choose any option. I used > index file. > > Thank you > Kavya > > On Thu, Jul 12, 2012 at 6:02 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: >> >> >> On 7/12/12 8:31 AM, Kavyashree M wrote: >>> >>> Ok may be i need to specify an index file. I will try that. >>> And regarding the WARNING: this .tpx file is not fully functional. >>> I hope it will work fine enough to finish g_saltbr calculation? >>> >> >> In principle, you should be prompted to choose a default group, but you can >> also use a custom index group as needed. >> >> The warning message is intended to note that the .tpr file you produce will >> not likely work for running an actual simulation. It should be fine for >> analysis. >> >> >> -Justin >> >> -- >> ======================================== >> >> Justin A. Lemkul, Ph.D. >> Research Scientist >> Department of Biochemistry >> Virginia Tech >> Blacksburg, VA >> jalemkul[at]vt.edu | (540) 231-9080 >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >> >> ======================================== >> >> >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> * Only plain text messages are allowed! >> * 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 * Only plain text messages are allowed! * 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
