Compute atom/residue-based interactions on-the-fly

From: Kevin Chan (kevin_at_skblnw.com)
Date: Tue Apr 26 2022 - 02:14:59 CDT

• Next message: Sruthi Sundaresan: "Re: Simulation running slow (1ns/day)"
• Previous message: SHIVAM TIWARI: "How to get best performance"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

 Dear Users,
 I wonder if NAMD could compute atom/residue-based interactions during running. I imagine it would be simply summing up potential energies between two selections. Furthermore, I wonder if such calculations could be extended to modules such as FEP or hamiltonian REMD, which involve modified hamiltonians, so that a pseudo-decomposition could be done afterwards.
 Any comments are greatly appreciated.
 Kevin Ohio State University

• Next message: Sruthi Sundaresan: "Re: Simulation running slow (1ns/day)"
• Previous message: SHIVAM TIWARI: "How to get best performance"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST