General

Profile

Alex Smolyanitsky

  • Registered on: 07/19/2017
  • Last connection: 10/27/2018

Issues

Activity

10/27/2018

12:57 AM GROMACS Feature #2713 (New): Constant offset for external electric fields
Hi all,
Per David van der Spoel's suggestion, I am posting a feature request. Right now, electric field components...

04/25/2018

11:39 PM GROMACS Bug #2485: pull with cylinder geometry
Berk Hess wrote:
> We can't check for pull group order issues. Each pull group is a valid group.
> In this very par...
11:36 PM GROMACS Bug #2485: pull with cylinder geometry
Mark Abraham wrote:
> Side point - but since grompp will search for the topology folder first from your working di...
04:16 AM GROMACS Bug #2485: pull with cylinder geometry
Mark Abraham wrote:
> Can we check for that in grompp?
I'll just reply to both of you here.
1. Input to grompp...

04/20/2018

05:32 AM GROMACS Bug #2485: pull with cylinder geometry
This is an otherwise perfectly well-behaved system. Upon using 'cylinder' pull geometry, crashes within tens of picos...

04/19/2018

07:06 PM GROMACS Bug #2485 (Rejected): pull with cylinder geometry
Per Justin's suggestion, I am uploading my tpr for your consideration, as there might be a bug in the pull code somew...

11/09/2017

11:12 PM GROMACS Bug #2291 (Rejected): walls and E-z
E-z appears to have no effect on ions when walls are present. Input tpr attached.

08/16/2017

07:20 PM GROMACS Feature #2218: A tiny feature: damping for umbrella pull
I strongly doubt this scenario is possible without massive artifacts, because what I need is a tip at 300K, while its...

08/10/2017

10:40 PM GROMACS Feature #2218: A tiny feature: damping for umbrella pull
Here's one option LAMMPS has for what I am talking about: http://lammps.sandia.gov/doc/fix_viscous.html
In their p...
07:50 PM GROMACS Feature #2218: A tiny feature: damping for umbrella pull
Berk Hess wrote:
> I don't know if I understand anymore. If the tip is supposed to be damped, this has nothing to do...

Also available in: Atom