Re: [gmx-users] convert .tpr to include energy groups
Thanks a lot Justin. On Wed, Aug 9, 2017 at 1:33 AM, Tushar Ranjan Moharana < tusharranjanmohar...@gmail.com> wrote: > Hi All, > I want to calculate interaction between 2 energy groups, which were not > defined during the run. So I want to rerun and include both the energy > groups while rerunning. This can be easily done by again assembling .tpr > file from .gro, .top and .cpt file by grompp, but I donot have the .gro and > .cpt file, which I used to compile the original .tpr file. I have topology > file and run input (.tpr) file and the new trajectory obtained after > running .tpr file. > > Can I convert old .tpr to include energy groups or can I get .cpt and .gro > used to compile the .tpr file? > > I have run many simulation and by mistake the .gro and .cpt file got > overridden. Kindly suggest if there is any way to achieve the above > things. > > Thanks a lot. > > > > "A society with free knowledge is better than a society with free food" > -- > Tushar Ranjan Moharana > B. Tech, NIT Warangal > Ph D Student, CCMB > -- Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- 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.
Re: [gmx-users] convert .tpr to include energy groups
On 8/8/17 4:03 PM, Tushar Ranjan Moharana wrote: Hi All, I want to calculate interaction between 2 energy groups, which were not defined during the run. So I want to rerun and include both the energy groups while rerunning. This can be easily done by again assembling .tpr file from .gro, .top and .cpt file by grompp, but I donot have the .gro and .cpt file, which I used to compile the original .tpr file. I have topology file and run input (.tpr) file and the new trajectory obtained after running .tpr file. Can I convert old .tpr to include energy groups or can I get .cpt and .gro used to compile the .tpr file? You don't need a checkpoint file to regenerate a .tpr to recalculate energies. You can extract the original coordinates from the .tpr using editconf. Then process an .mdp with appropriate energygrps to generate a .tpr for the purpose of running mdrun -rerun. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html == -- 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.
[gmx-users] convert .tpr to include energy groups
Hi All, I want to calculate interaction between 2 energy groups, which were not defined during the run. So I want to rerun and include both the energy groups while rerunning. This can be easily done by again assembling .tpr file from .gro, .top and .cpt file by grompp, but I donot have the .gro and .cpt file, which I used to compile the original .tpr file. I have topology file and run input (.tpr) file and the new trajectory obtained after running .tpr file. Can I convert old .tpr to include energy groups or can I get .cpt and .gro used to compile the .tpr file? I have run many simulation and by mistake the .gro and .cpt file got overridden. Kindly suggest if there is any way to achieve the above things. Thanks a lot. "A society with free knowledge is better than a society with free food" -- Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- 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.
