From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Apr 18 2019 - 18:06:25 CDT
Sorry, didn't hit reply all.
Marcelo, I am about to try the cSMD with my QM region. Is there a way to have atom 1 move towards the center-of-mass of 4 atoms instead of moving toward just one atom? Documentation only shows selecting atom1 and atom2.
Kelly L. McGuire
Department of Physiology and Developmental Biology
Brigham Young University
Provo, UT 84602
From: Marcelo C. R. Melo <melomcr_at_gmail.com>
Sent: Thursday, April 18, 2019 1:33 PM
To: NAMD; McGuire, Kelly
Subject: Re: namd-l: Tutorial
The tutorial is essentially the same as the one given in the QM/MM workshop (a few bugs and typos were corrected).
You can find it in the NAMD-QMMM page (http://www.ks.uiuc.edu/Research/qmmm/), under "Tutorial".
--- Marcelo Cardoso dos Reis Melo, PhD Postdoctoral Research Associate Luthey-Schulten Group University of Illinois at Urbana-Champaign crdsdsr2_at_illinois.edu<mailto:crdsdsr2_at_illinois.edu> +1 (217) 244-5983 On Thu, 18 Apr 2019 at 12:44, McGuire, Kelly <mcg05004_at_byui.edu<mailto:mcg05004_at_byui.edu>> wrote: Is there an updated tutorial for ABF and eABF with a QMMM simulation? Can I get a copy of those tutorials? I am preparing to run those simulations. Kelly L. McGuire PhD Candidate Biophysics Department of Physiology and Developmental Biology Brigham Young University LSB 3050 Provo, UT 84602
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