[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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