will
will
Yes, they are complete. Also, I have tried to install gmx_MMPBSA on another computer using "python -m pip install gmx_MMPBSA" or "amber.python -m pip install git+https://github.com/Valdes-Tresanco-MS/[email protected] amber.python -m pip install...
Here are my *.mdout files. [_GMXMMPBSA_complex_pb_mdout.txt](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/files/8696767/_GMXMMPBSA_complex_pb_mdout.txt) [_GMXMMPBSA_ligand_pb_mdout.txt](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/files/8696768/_GMXMMPBSA_ligand_pb_mdout.txt) [_GMXMMPBSA_receptor_pb_mdout.txt](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/files/8696769/_GMXMMPBSA_receptor_pb_mdout.txt)
Of course, I have just sent the files to your email. Thanks.
Really appreciated!
Hi, I have a new problem related to this one. Given that maybe they are the same type and don't have much influence but cost a little more computing resources,...
I have sent you the files through my Gmail account, given the sizes of the files. Please tell me if there are any other files you will need, thanks.
file.tar.bz2 #228(email from ***@***.***) Given that my files are too large, I will use this account to send you the files, Please tell me if any of them are missing....
Hi, I have used new frames of the same trajectory (2000 frames with stride=10) in this system, and it also worked fine. And I don't know why it failed before,...
[FINAL_DECOMP_MMPBSA.txt](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/files/9651033/FINAL_DECOMP_MMPBSA.txt) [rewrite_FINAL_DECOMP_MMPBSA.txt](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/files/9651039/rewrite_FINAL_DECOMP_MMPBSA.txt)
Please look at the data from the 765th in rewrite_FINAL_DECOMP_MMPBSA.txt and the 428th in FINAL_DECOMP_MMPBSA.txt, they are both DELTA total energy decomposition but quite different. And the number of rows...