[gmx-users] Can't find alchemical-gromacs.py

[Justin Lemkul]

On 10/27/16 12:20 PM, CROUZY Serge 119222 wrote:
> Dear gromacs users
>
> I'm following the alchemistry.org gromacs4.6 example on ethanol solvation free energy
> I've run the simulations and I'm now at the stage of the analysis
> I installed pymbar.git and pymbar-examples.git
> But in the alchemical-free-energy directory I find alchemical_analysis.py but no alchemical-gromacs.py !!
> When I try to run alchemical_analysis.py on my ethanol data with -f ./ethanol. it doesn't work  (returns -f:  invalid integer value) meaning that alchemical_analysis.py and alchemical-gromacs.py are probably different - Where do I find alchemical-gromacs.py ??
>

http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/Free_energy_calculation_capabilities_in_GROMACS%3A_Michael_Shirts,_Session_1B

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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