Also, it is easy to join the two .edr files together, using eneconv However, it is probably better for you to simply start again and get the simulation to complete in one go. It should not take long to do.
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@monash.edu +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Dallas Warren Sent: Tuesday, 3 April 2012 9:37 AM To: Discussion list for GROMACS users Subject: RE: [gmx-users] a question related to the extending of md What .edr files are listed in the directory? Seems simply a case that the first section of the trajectory energy file has a separate file name to the last, i.e. the results weren't appended to the initial .edr file. Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@monash.edu<mailto:dallas.war...@monash.edu> +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: gmx-users-boun...@gromacs.org<mailto:gmx-users-boun...@gromacs.org> [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Acoot Brett Sent: Tuesday, 3 April 2012 9:13 AM To: jalem...@vt.edu<mailto:jalem...@vt.edu>; Discussion list for GROMACS users Subject: [gmx-users] a question related to the extending of md Dear All, I am raning the 100 ps npt according to the on-line tutorial. For the computer reason it stops at about less than50 ps. Then I $ tpbconv -s npt.tpr -until 100 -o 100npt.tpr mdrun -s 100npt.tpr -cpi npt.cpt -v After completes I analyzee the g-energy. But xgrace shows for pressure and dnsity, the x-axis is only from 0 to a little more than 50 ps, and I cannot get the results for x-axis from 0 to 100 ps. I am looking forward to getting a reply from you on how to solve the probelm. Cheers, Acoot
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