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Thomas Ullmann

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12/04/2018

11:54 PM GROMACS Feature #2791 (In Progress): Implement a module for lambda-dynamics simulations (lambda_site module)
h2. Purpose
This issue gathers information about the ongoing development of a lambda-dynamics module for GROMACS t...

11/12/2015

02:46 AM GROMACS Bug #1853 (Closed): LINCS: (erroneous?) assertion with multiple tMPI ranks and multiple OpenMP threads
When running with more than one tMPI thread and more than one one OpenMP thread per rank,
I get the following error ...

03/24/2015

09:40 PM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them
I'm planning to prepare some draft commits in the near future.
However, you can also have a look at the entire code ...
03:42 PM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them
Sounds great, thanks for offering help! I will ask for your opinion on my solution as soon as I arrive at this point,...

12/12/2014

04:34 PM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them
>Note that in any program that includes lambda dynamics, there is some history dependent information.
>Most methods ...

12/11/2014

09:49 PM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them
For the output, I think that it would be most general to state the value of the lambda variable for each form of each...

12/10/2014

01:20 AM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them
??Could you define what you mean by a form ID? We need to be more precise in definitions. I'm guessing it has to do w...

12/09/2014

12:35 AM GROMACS Feature #1652: Decide how to represent multiple lambda states internally
??OK, I'm going to have to read the paper over more before I comment too much!??
This variant of lambda dynamics i...

12/06/2014

11:40 PM GROMACS Feature #1652: Decide how to represent multiple lambda states internally
We have two aims which motivate the design of the of the implementation that I'm working at. Each of these aims inclu...
06:56 PM GROMACS Feature #1653: Decide how to represent multiple lambda states in the .top file and how to parse them
On Michael's suggestion for the topology:
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With regard to the format of ...

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