torsion scan

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

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

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