[gmx-users] a question related to the extending of md
acootbrett at yahoo.com
Tue Apr 3 01:13:19 CEST 2012
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.
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