Hello Sir,
Thanks for reply.
I am not able to find option -eo. There is an option of -do
(decomp_output_file), is that you are talking about?
Regards
On 2014-02-20 16:48, Vlad Cojocaru wrote:
> Please check the "-eo" option when running MMPBSA.py ... This outputs a
> file with energies at every processed frame.
>
> Best
> Vlad
>
> On 02/20/2014 12:12 PM, Arun Kumar Somavarapu wrote:
>
>> Hello Sir, I am calculating free energy of a protein ligand complex and want to see the binding energy variation in each frame through out time scale. After sing MMPBSA.py I am able to see only one value for Delta G binding energy in FINAL_RESULTS_MMPBSA.dat file. I have also checked MMPBSA_complex_pb.mdout where individual energies are present to each trj frame, will these be further processed to get final binding energy for each frame? or else, if there is any other method please guide me. Thanking you. Regards
--
Arun Kumar Somavarapu
Project Fellow,
Dr. Pawan Gupta Lab,
Protein Science and Engineering Dept,
Institute of Microbial Tecnology,
Sec 39-A, Chandigarh - 160036.
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Received on Thu Feb 20 2014 - 04:00:03 PST
