[gmx-users] grompy and how to call energy routine

Justin Lemkul jalemkul at vt.edu
Sat Aug 31 21:11:55 CEST 2013

On 8/31/13 3:04 PM, Gianluca Interlandi wrote:
> I complied gromacs 4.6.3 with -DBUILD_SHARED_LIBS=ON. The only libraries that I
> find are:
> libmd.so libgmxana.so libgmxpreprocess.so libgmx.so
> which are also produced without specifying -DBUILD_SHARED_LIBS=ON There is no
> library called libmdrun.so like the one used in grompy. Could it be that
> libmdrun.so is replaced by libmd.so in version 4.6.3? Does the command mdrun
> call libmd.so?

I have never heard of anything called "libmdrun.so" and I do not see one in any 
of my current installations - 4.0.7, 4.5.5, or 4.6.3.  The mdrun command should 
be linked against libmd.so; you can check with ldd.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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