Dear Amber users, for a MMPBSA calculation, I want those explicit water
molecules to be kept in the trajectory which form a bridged H-bond between
protein and ligand, while the rest of other water molecules to be stripped.
I am looking for a way to perform this using cpptraj but not getting
success. Could anyone please help me how to carry out this?
Thanks in advance.
*Rakesh Srivastava, Ph.D.*
Postdoctoral Fellow
Center for Computational Natural Sciences and Bioinformatics (CCNSB)
International Institute of Information Technology, Hyderabad, India
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 11 2022 - 21:30:02 PST
