[gmx-users] MD Sim stopped at 14 Ns
Dear GMX Users, I hav a MD sim for 20ns but due to sme powr outrage it stoppes at 14ns... Now the power is back. Is there any command to continue from 14 ns or else i have to start frm the begening. Yours sincerely PS Salam Tezpur University, Assam, India -- 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] Plz help File input/output error: Cannot write trajectory frame;
Hi I am encountering this error for the second time. The simulation exactly stops at 9 NS with this message. Earlier I have the same problem and now I am have check the disk space and there is around 120 GB free space. Is this could be the system hardware is not compatible or its just the hard disk size. Please help me Program gmx, VERSION 5.0 Source code file: /home/salampradeep/Downloads/gromacs-5.0/src/gromacs/fileio/trnio.c, line: 310 File input/output error: Cannot write trajectory frame; maybe you are out of disk space? For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors --- Yours sincerely Salam Pradeep, Tezpur University, Tezpur, Assam, India -- 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] Insufficient disk space error
Dear Gmx User, I was running a simulation in Ubuntu 14.0 for 20 ns. I have a total disk space of 120 GB. I was running the sim from Downloads/Gromacs/build folder. But after runing 9 ns, the siom stops giving an error message insufficient disk space. I have check the space it have more than 110 GB. Please help me encounter this problem. Salam Pradeep , Tezpur University, Assam, India -- 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] Doubt in Gromacs nsteps, ps and ns
Thx a lot Tsjerk On Fri, Jan 30, 2015 at 1:38 PM, Tsjerk Wassenaar tsje...@gmail.com wrote: Hi Salam, Please get acquainted with SI units and prefixes. And don't forget to use your brains. It says there that 1000 ps is 1 ns. So now, how to go from 1 to 10 and match the ps and nsteps? Cheers, Tsjerk On Jan 30, 2015 8:55 AM, salam pradeep salamprad...@gmail.com wrote: Dear Gromacs user, I am a new users and i have performed the simulation using http://www.bevanlab.biochem.vt.edu/. Everything is fine. In the md.mdp. the tutorial run the simulation for : nsteps= 50 ; 2 * 50 = 1000 ps (1 ns) Now my query is if i want to run for 10 ns how much will be the nsteps and ps. with kind regards Salam Pradeep Tezpur University, Assam, India. -- 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. -- 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. -- 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] Doubt in Gromacs nsteps, ps and ns
Dear Gromacs user, I am a new users and i have performed the simulation using http://www.bevanlab.biochem.vt.edu/. Everything is fine. In the md.mdp. the tutorial run the simulation for : nsteps= 50 ; 2 * 50 = 1000 ps (1 ns) Now my query is if i want to run for 10 ns how much will be the nsteps and ps. with kind regards Salam Pradeep Tezpur University, Assam, India. -- 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.
