On 8/9/15 11:40 AM, Dawid das wrote:
Dear Justin,
I still have problems with performing l-bfgs minimization.
I use
constraints = none ; no constraints
define = -DFLEXIBLE
in my *mdp file and in *top file there is nothing related to constraints.
I still get this error that l-bfgs and constraints are not implemented.
What am I missing?
Without seeing your files, no clue. Upload a tarball of all your inputs (.mdp,
topology(ies), coordinates) to a (non-spammy) file-sharing service and I'll take
a look.
-Justin
Dawid Grabarek
2015-07-29 13:32 GMT+01:00 Dawid das <[email protected]>:
2015-07-29 12:36 GMT+01:00 Justin Lemkul <[email protected]>:
To turn that off you would need "define = -DFLEXIBLE" but you should
subsequently re-minimize with constraints to avoid weird geometries.
I forgot about it. Thank you!
Dawid Grabarek
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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
[email protected] | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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