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Peter Kasson

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02/09/2018

12:57 PM GROMACS Bug #2406: legacy forcefield files with GB trigger segfault
Yes, it does. Thanks for the fast patch!

02/08/2018

10:58 PM GROMACS Bug #2406: legacy forcefield files with GB trigger segfault
I should clarify that the simulation in no way used GB; it was having the ff parameters in the topology that caused t...
10:57 PM GROMACS Bug #2406 (Resolved): legacy forcefield files with GB trigger segfault
I just encountered a weird bug working off master:
Using an older toplogy / CHARMM ff file that included gb.itp, I g...

11/03/2017

09:26 AM GROMACS Feature #1347: future of tables
Just a quick note here--Christoph reminded me that as far as we know, tabulated potentials are still not supported wi...

07/20/2017

07:05 PM GROMACS Revision 54821ced: Rework and rename gmx_select_gpu_ids
This change makes clear that this function now produces a validated
mapping of intra-node PP ranks (ie with GPU tasks...

03/09/2017

07:30 PM GROMACS Task #2045: API design and language bindings
Design work is ongoing. Eventually a draft API spec and before that a simple usage diagram will come here.
We're st...

03/08/2017

03:10 AM GROMACS Task #1781: re-design benchmarking functionality
I'll generally stay out of the...discussion about what should be done in this particular case, but I think that as a ...

02/20/2017

07:29 PM GROMACS Feature #1137: Proposal for integrator framework (do_md) in future GROMACS
Maybe we want to either break the StateManager discussion into another thread or reserve detailed consideration for l...

10/29/2016

05:21 PM GROMACS Feature #2068: Access to low level classes
Would it be helpful to differentiate between modifying settings "in flight" i.e. during a simulation and modifying se...

08/31/2016

05:47 PM GROMACS Task #2045 (New): API design and language bindings
We're gearing up for external API design. We ultimately want language support in Python and a C/C++ language. One q...

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