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Thomas Purcell

  • Email: tap290@nyu.edu
  • Registered on: 01/11/2013
  • Last connection: 04/29/2013

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04/29/2013

09:52 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
Magnus Lundborg wrote:
> I have now uploaded my fix (https://gerrit.gromacs.org/#/c/2346/). I still don't think the ...

03/29/2013

03:59 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
The fix works for me too.

03/28/2013

04:17 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
Sorry I was on vacation for the past 2 weeks, I shall test it by the end of the week.

01/25/2013

07:49 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
I am not entirely sure what was causing the segmentation faults with mdrun on the computer I was using earlier I am s...

01/24/2013

06:46 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
It's probably an installation error. I can look at it tomorrow when I have more time.

01/23/2013

07:35 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
Still getting segmentation fault
Michael Shirts wrote:
> Try the full release, not 4.6-beta3.
>
> Thomas Purce...
06:39 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
I am using an rcoulomb-switch = 0.89 in version 4.5.5.
I got a segmentation fault when I tried using version 4.6-b...

01/22/2013

06:54 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
I do get better agreement, but they should be an exact match because the interactions they measure are the same if in...

01/14/2013

03:42 PM GROMACS Bug #1115: Using PME-Switch with Thermodynamic Integration
Hi,
For the i_pert problem here is the work around I use
insert into line 111 of topsort.c
case F_CMAP:
...

01/11/2013

04:38 PM GROMACS Bug #1115 (Closed): Using PME-Switch with Thermodynamic Integration
I am using Gromacs to run a TI calculation to study an amino acid mutation. I found that the Coulomb-short range ener...

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