[gmx-users] Umbrella Samling Alteration

Alexander Law alexander.law at pg.canterbury.ac.nz
Mon Feb 2 12:39:28 CET 2015

Dear Gromacs Users

I am currently running the series of simulations using the following command:

mdrun -deffnm umbrella0 -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg

I wish to lessen the amount of time for each of these simulations from 10 ns to 6 ns. These simulations are already up to around 5 ns, is it possible to change the time to 6 ns without altering the md_umbrella.mdp file and starting agin? Also, will this reduction have any major impacts on the quality/efficacy of the data?

Many Thanks,

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