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

[Justin Lemkul]

On 8/31/13 3:11 PM, Justin Lemkul wrote:
>
>
> 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.
>

A quick look through the GromPy documentation suggests that libmdrun.so is 
something that GromPy creates through one of its scripts.  Having never used 
GromPy, that's the best I can offer.

-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
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Baltimore, MD 21201

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

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