[gmx-users] umbrella sampling restart

Justin A. Lemkul jalemkul at vt.edu
Thu Nov 3 14:31:12 CET 2011

Vijayaraj wrote:
> Hello,
> Can we restart the umbrella sampling simulation after some 10 or 15ns 
> simulation using the cpt and gro files generated from the previous step. 
> I am not sure whether it will take force generated from the previous step.

Yes, you can use a .cpt file to restart any sort of run.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list