> 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 d
Hi,
> Date: Tue, 15 Dec 2015 13:55:08 -0500
> From: Justin Lemkul
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] amber force field ff12SB and ff14SB for
> gromacs uploaded
> Message-ID: <5670620c.6040...@vt.edu>
> Content-Type: text/plain; charset=utf-8;
ant :).
>
Why is documentation not important, could you elaborate?
Note that the Makefiles are outdated too, I suggest either fixing them or
removing them.
Plus, you seem to have left no contact information in the tarball either
which (together with the unclear verification process), I'd say, make
pare residues. But adding new atomtypes
and correcting them in residues I have to do by hand.
PS, I am sorry, I forgot changing the forcefield.doc file, but it is not
important :).
> From: Alexey Shvetsov
> To: gmx-us...@gromacs.org
> Cc: gromacs.org_gmx-users@maillist.sys.kth.se
> Subje
-Justin
From: Alexey Shvetsov
To: gmx-us...@gromacs.org
Cc: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: Re: [gmx-users] amber force field ff12SB and ff14SB for
gromacs uploaded
Message-ID: <99d36c6236750208c9b9ccd305836...@omrb.pnpi.spb.ru>
Content-Type: text/plain; charset=UTF-8; format
Hi!
Thank you forforcefield conversion! But how you checked that all
energies are same?
PS problems with different ions can be simply fixed with set of defines
PPS also seems like forcefield.doc in ff directory are wrong. It states
that it is still amber99sb forcefield
Man Hoang Viet писал
Dear gromacs users,
The amber force fields, ff12SB abd ff14SB, for gromacs were uploaded. From
my side, I may confirm the accuracy of my converting for every atoms,
bonds, angels, impropers and diherals parameters, but it will be much
better if some ones can double check it (I will provide my code
