[gmx-users] Annealing
Alex
alexanderwien2k at gmail.com
Tue Feb 18 21:23:46 CET 2020
Hi all,
Using the last frame of a 300ns simulated at 298.1K and it's CPT file I
would like to start an annealing simulation, so, I used gmx gromp -t
case.cpt and here is a part of output of gromp:
Simulated annealing for group Other: Single, 6 timepoints
Time (ps) Temperature (K)
000000.0 298.1 ----------->>> *A*
300000.0 298.1 ----------->>> *B*
312000.0 433.1
462000.0 433.1
502000.0 298.1
600000.0- 298.1
Will read whole trajectory
Last frame -1 time 300000.000
Using frame at t = 300000 ps
Starting time for run is 0 ps
So, according to above, I am confused if the simulation would start from A
or B pointed out above?
I like it to start from B, and considering the CPT file, but later I don't
want to append in mdrun.
Thank you
Alex
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