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Sebastian Wingberm├╝hle

  • Registered on: 10/04/2017
  • Last connection: 08/23/2018

Issues

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07/20/2018

03:41 PM GROMACS Feature #2581 (Accepted): User interface for hybrid Monte Carlo
This is about the user interface for a hybrid MC/MD integrator in GROMACS 2019 (or later).
The hybrid MC/MD integrat...

01/04/2018

12:35 PM GROMACS Bug #2264: Changes in bonded interactions are not considered in expanded ensemble simulations
Hello!
As discussed with Paul Bauer, the error that the bonded interactions are not considered correctly seems to ...

12/07/2017

12:09 PM GROMACS Feature #742: Enhancing the performance of the free energy code
Hello!

Here are some results concerning the performance of the FEP code compared to standard MD simulations usin...

10/19/2017

01:49 PM GROMACS Bug #2264: Changes in bonded interactions are not considered in expanded ensemble simulations
Hello, Paul!
Here is a shorter .tpr file that should just run for 5 ns instead of 50 ns.
In my runs, the bDoFEP f...

10/16/2017

11:36 AM GROMACS Bug #2264: Changes in bonded interactions are not considered in expanded ensemble simulations
Here is an example .tpr file. In this simulation, the potential energy is scaled such that three states with effectiv...

10/05/2017

05:13 PM GROMACS Bug #2264 (Closed): Changes in bonded interactions are not considered in expanded ensemble simulations
In EXpanded Ensemble (EXE) simulations, state weights (lmc-stats) are updated and moves to new states (lmc-move) are ...
05:09 PM GROMACS Bug #2263 (Closed): Andersen thermostat is applied with wrong frequency/ at the wrong step
Due to direct data type conversion from float to integer without rounding, the Andersen and Andersen-massive thermost...

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