[gmx-users] mdrun -j still functional?
Dallas.Warren at monash.edu
Wed Jul 18 07:38:28 CEST 2012
Has anyone been recently using the coupling feature of mdrun for parameterising? I used it many versions ago and have just been trying to use it today with 4.5.5, however I can't get it to work as it did previously.
Currently you can't couple more than one set of charges (seems a bit weird that one since you can't now keep the total charge constant / neutral) or LJ parameters. With single charge it runs and seems to work, however with single LJ I get a segmentation fault.
Just wondering if this part of the code is still functional or not? May be it hasn't been updated for a number of versions, developers aren't working on it, so now it is broken?
Dr. Dallas Warren
Drug Discovery Biology
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
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