[gmx-users] Umbrella Sampling gromacs 5.0 error
jalemkul at vt.edu
Fri Nov 21 13:26:42 CET 2014
On 11/20/14 7:52 PM, Alexander Law wrote:
> Hi Justin
> Thank you for taking the time and helping me out. I am now using the 4.6.5 version to avoid this sort of error, however I have come across another error which I am not too sure about, it is at the start of the umbrella sampling section of your tutorial, after allocating which frames are to analysed during umbrella sampling. The error reads:
> ERROR 1 [file npt_umbrella.mdp]:
> Generating velocities is inconsistent with attempting to continue a
> previous run. Choose only one of gen-vel = yes and continuation = yes.
> This is after the command: grompp -f npt_umbrella.mdp -c conf1.gro -p topol.top -n index.ndx -o npt1.tpr
> I am assuming that it is better to delete the continuation command and let the pull coding take place, as I have not changed the amount of force being applied in the Z axis and therefore should be identical to the previous simulation (at frame 1, at frame 100, the chain will be shifted). But I am unsure which one should be omitted.
The "continuation" keyword indicates whether or not constraints have already
been solved, which they have in this case, but it's really irrelevant. The
easiest thing to do is just set gen_vel = yes to start a new run. I thought I
had corrected this long ago, but apparently not.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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