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Thomas Piggot

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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...

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