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

[Gianluca Interlandi]

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?

Thanks,

      Gianluca

On Sat, 31 Aug 2013, Justin Lemkul wrote:

>
>
> On 8/31/13 2:16 PM, Gianluca Interlandi wrote:
>> After reading a bit more in the grompy directory, I found that the file
>> __init__.py loads the necessary libraries, e.g., mdrun.so. This is because
>> gromacs (they use version 4.0.7) was compiled with the flag 
>> --enable-shared. I
>> am using version 4.6.3 which uses "cmake" instead of "configure". Is there 
>> an
>> equivalent flag for cmake that corresponds to "--enable-shared"?
>> 
>
> -DBUILD_SHARED_LIBS=ON
>
> -Justin
>
> -- 
> ==================================================
>
> 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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-----------------------------------------------------
Gianluca Interlandi, PhD gianluca at u.washington.edu
                     +1 (206) 685 4435
                     http://artemide.bioeng.washington.edu/

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
                     http://healthynaturalbaby.org
-----------------------------------------------------