DDGmichigan

I agree. There are no examples provided on how to go about performing TI analysis on my data generated. Please help!

Hello alchemlyb developers, Thanks I am trying to do an absolute free energy calc of a small molecule binding to a src-kinase protein, My small molecule is acetonitrile. I have...

I m not a very experienced python programmer, so would I have to write a python script to implement what you suggested? Thanks Sent from Mail for Windows 10 From:...

Hello Dan, Any ideas on how to get this fixed? Thanks in advance The set of commands I used after unzipping the amber20.tar.bz2 and amberTools20.tar.bz2 are as follows: cd amber20_src/build...

Hi Dan, So I am about to port some of my free energy runs on a central compute facility so that I can have access to more GPUs. I did...

Sure Dan. I will send them to you asap. Thanks for replying

[traj+prmtop.zip](https://github.com/Amber-MD/cpptraj/files/3131879/traj%2Bprmtop.zip)

Hi, Sounds weird as to why I am getting the error! Attached is a peakfile input I used. I have also attached a file MixMD_energies.pdb , it contains the x,y,z...

[3kfa_ACN_xplor_bind_energ_last5ns_10runs]$ cpptraj --version CPPTRAJ: Version V4.12.2 (GitHub) Its my bad luck that the error is not popping up today, maybe it was a bad day yesterday when I tried, let...

Absolutely! I am sitting with it today afternoon and shall get back to you with updates! Thanks for being so helpful Regards Debarati Sent from Mail for Windows 10 ________________________________...