[gmx-users] md continuation
Kashif
kashifzamir180.mk at gmail.com
Wed May 17 11:52:17 CEST 2017
I have already run my 20 ns md simulation of my protein. The log file is
showing completion of my 20 ns data. I have also done analysis by using
trjconv command and g_rms.
Now I want to increase my simulation at least for 20 ns more and make my
data of protein simulation for 40 ns. Kindly help for continuation of my
simulation. I have used this command but it did not help and shows error.
command: mdrun -deffnm md_0_1 -cpi md_0_1.cpt -append
error:
NOTE: 23 % of the run time was spent communicating energies,
you might want to use the -gcom option of mdrun
Core t (s) Wall t (s) (%)
Time: 25.000 2.843 879.2
(ns/day) (hour/ns)
Performance: 0.061 394.912
Finished mdrun on node 0 Sat Apr 29 11:46:36 2017
regards
kashif
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