GROMACS development

11/29/2019

12:44 PM GROMACS Bug #3219 (New): MANPATH setting is fragile

In Ubuntu 18.04, with TeXLive, I have:...

10/18/2012

09:59 AM GROMACS Feature #1016: Add TIP5P-E water model

I guess I could, but it is quite inconvenient to be forced to install all the source code (and I'd have to find out h...

10/02/2012

06:46 PM GROMACS Feature #1016 (Closed): Add TIP5P-E water model

It's very easy, just add a new atom type (in OPLS-AA force-field):
opls_118E OW 8 15.99940 0.000 A...

08/09/2012

12:43 PM GROMACS Bug #930: trjconv does not write velocities in .gro

OK, done (I think).

08/06/2012

02:12 PM GROMACS Bug #930: trjconv does not write velocities in .gro

Yes, I've tried and it works fine, at least where I need it (I just wanted to create .gro files with velocities from ...

04/25/2012

12:48 PM GROMACS Bug #930 (Closed): trjconv does not write velocities in .gro

This simple command:
$ trjconv -f traj.cpt -s topol.tpr -o output.gro
results in a .gro file with no velocit...

10/16/2007

11:04 AM GROMACS Bug #170 (Closed): Wrong "inbox" option in trjconv -h

(This refers to version 3.3.2)
The help text for "trjconv -h" says:
Option -ur sets the unit cell representation fo...

11:00 AM GROMACS Bug #169: trjconv's -ur option does not work

OK, I found the problem. I have to use "-pbc atom" (for example) in the trjconv command. This has changed with respec...

10/15/2007

09:38 PM GROMACS Bug #169: trjconv's -ur option does not work

OK, there was a mistake, but it still does not work for me and it worked with the trjconv from 3.3.1. To avoid more m...

07:56 PM GROMACS Bug #169 (Closed): trjconv's -ur option does not work

This bug refers to version 3.3.2, but it is not available in the list.
When trying use the -ur option of trjconv to ...