[gmx-users] amber force field ff12SB and ff14SB for gromacs uploaded

Michael Shirts mrshirts at gmail.com
Tue Dec 15 23:20:15 CET 2015

> Yes, I just try to show to Alexey Shvetsov or some gromas users who want
> to do check the conversion.

The issue is that the hardest and most time consuming part is not the
conversion itself, but the testing.  Without the testing, the
conversion isn't that useful.  I appreciate the work you've done, but
the hard part is still ahead.

> It is too much thing to post for the detail of
> residue comparing. I agree with your suggestion about testing. I will try
> to do test and report it as soon as possible.

The information here gives a good example of good testing.


In fact, you could offer your files to Prof. Sorin and see if he wants
to collaborate on testing.

> Here I really want other
> gromacs users do check my conversion and take apart the testing to make
> the conversion completely successful. It will give us more freedom in
> doing with GROMACS.

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