Hannes Loeffler

Looks like I haven't paid much attention to this recently... Where are things standing at the moment?

Thanks. You will find that 2021.1.0 works just fine i.e. start at 1. As far as OpenMMMD.py goes I understand there is a plan of rewriting it anyway. It suffers...

Many thanks for pointing this out. I will take a look but this may take a while.

On Mon, 23 Jan 2017 09:49:41 -0800 "David L. Mobley" wrote: > While TI can handle this easily, alchemical-analysis isn't set up to > handle this case (partly because it...

I'm afraid I do not have an immediate short-term fix. The current design seems to be too much based on assumption as to how a _typical_ Gromacs output would look...

For compatibility with Python3 the very first import in Python 2.7 should be `from __future__ import print_function` which is ignored in Python3. I suggest though to replace all prints with...

Many thanks. In the meantime, I have simulated a box of pure water and found delta G to be essentially zero for all waters (in a sub-box of arbitrary size)...

Hi, many thanks for your interest in REINVENT and welcome to the community! What version are you using? I see that in the latest release this has been fixed. Many...

Hi, Many thanks for your interest in REINVENT and welcome to the community! Does installation from HEAD work? If so, why can't you install from HEAD and the checkout the...

I think the issue here is that you have decided to do the dependence management yourself which is fine of course but ultimately it is our requirements file that determines...