[gmx-users] RE: mdrun -j still functional?
Dallas.Warren at monash.edu
Fri Jul 27 03:37:44 CEST 2012
Just for future reference, this feature is no longer functional and hasn't been developed/updated to 4.5.5
If someone wants to use it, then will either have to use an older version of GROMACS where it is still working (yet to pin that down, but when I do will note which is the latest one in which it is working) or update the code yourself so that it is working again.
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.
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] On Behalf Of Dallas Warren
> Sent: Wednesday, 18 July 2012 3:38 PM
> To: Discussion list for GROMACS users
> Subject: [gmx-users] mdrun -j still functional?
> 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
> 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?
> Catch ya,
> 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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