torsion scan

From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Thu Apr 19 2018 - 18:30:00 CDT

• Next message: Vermaas, Joshua: "RE: torsion scan"
• Previous message: Brian Radak: "Re: How to interpret Thermodynamic Integration output"
• Next in thread: Vermaas, Joshua: "RE: torsion scan"
• Reply: Vermaas, Joshua: "RE: torsion scan"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear namd users,
I would like to perform a QM/MM torsion scan with NAMD/ORCA: which strategy
could be advisable? Would it be feasible to use colvars module (something
like a moving restraint eventually with umbrella sampling) or targeted
molecular dynamics?

Thanks in advance
Stefano

-- 
Stefano GUGLIELMO PhD
Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
Via P. Giuria 9
10125 Turin, ITALY
ph. +39 (0)11 6707178

• Next message: Vermaas, Joshua: "RE: torsion scan"
• Previous message: Brian Radak: "Re: How to interpret Thermodynamic Integration output"
• Next in thread: Vermaas, Joshua: "RE: torsion scan"
• Reply: Vermaas, Joshua: "RE: torsion scan"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:01 CST