GROMACS development

06/02/2019

02:30 AM GROMACS Bug #2884: GROMACS can not reproduce properties with the GROMOS force fields

Hi,
I have been working on testing and validating different GROMOS-based lipid (CKP and 54A7/53A6L) and protein (5...

06/18/2017

04:40 PM GROMACS Bug #1166: g_order is incorrect for unsaturated carbons

Some of my recent work has been looking at comparing different tools for the calculation of these order parameters. T...

03/15/2012

03:08 PM GROMACS Feature #773: Implement GROMOS96 54A7

Hi,
Just so you know, I have spotted one more 'problem' with the force field files. Nothing too major, but the cha...

09/06/2011

09:53 PM GROMACS Feature #773: Implement GROMOS96 54A7

Great, I will email you my files.
Regarding the crystallisation it is with PME. I haven't test with reaction fiel...

09:24 PM GROMACS Feature #773: Implement GROMOS96 54A7

Hi,
Two final issues and then we arrive at the same files :). I have tested this using a single point energy calcu...

09/02/2011

11:05 PM GROMACS Feature #773: Implement GROMOS96 54A7

Hi,
I think your confusion over both the last two points (C12 for the N to O interaction and C12 for the NA+ to OM...

08:15 PM GROMACS Feature #773: Implement GROMOS96 54A7

Apologies for all the messages but I have spotted what I think is another issue with your non-bonded interactions. Th...

07:40 PM GROMACS Feature #773: Implement GROMOS96 54A7

Sorry, I just made an error in the message I sent (it has been a long week!).
It was to do with the mistake I tho...

07:21 PM GROMACS Feature #773: Implement GROMOS96 54A7

I had wondered about this, but multiple simulations of the exact same system using the GROMOS 53A6 force field didn't...

03:16 PM GROMACS Feature #773: Implement GROMOS96 54A7

Yes, it would be good to have a look at your files. As I mentioned I have not explored this problem fully, I only mad...