Dear Sir, I had a problem again during g_saltbr calculation it needs .xtc and .tpr file, I can reduce the .xtc file to have only protein but .tpr file will have water also in it. inorder to generate new tpr file without water using grompp, i need topology file without water .. so do you suggest me to go this way.. it appears quite complicated!
Thank you Kavya On Thu, Jul 12, 2012 at 4:52 PM, Kavyashree M <hmkv...@gmail.com> wrote: > Thanks :). will check whether it makes it faster. > > On Thu, Jul 12, 2012 at 4:27 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: >> >> >> On 7/12/12 6:38 AM, Kavyashree M wrote: >>> >>> Dear Sir, >>> >>> That is true as the number of the frames increased the >>> memory had almost reached 95% but still it has been in >>> 95% since long and CPU usage drops down to 1.5 -2 % >>> but in many cases i have seen that still it will run (off course >>> slowly) and finish. But this was too long. So any suggestions? >>> >> >> http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume >> >> >> -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
