Re: Tutorial

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

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

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

Hi Kelly,
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".
Best,
Marcelo

---
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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