[gmx-users] gromacs.org_gmx-users Digest, Vol 142, Issue 76
tyugashev at niboch.nsc.ru
Tue Feb 16 11:17:10 CET 2016
So, are there any other Amber force fields more suitable and more tested
15.02.2016 21:00, gromacs.org_gmx-users-request at maillist.sys.kth.se пишет:
> Message: 1
> Date: Mon, 15 Feb 2016 13:15:02 +0000
> From: Mark Abraham<mark.j.abraham at gmail.com>
> To:gmx-users at gromacs.org,gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] correct rlist and Verlet scheme
> <CAMNuMATMbmGvbfJ49ez+4K_BftDmkyFYiw5iZ-EECwiCUJBLuQ at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
> On Mon, Feb 15, 2016 at 12:17 PM Timofey Tyugashev<tyugashev at niboch.nsc.ru>
>> >I've studied the relevant sections of the manual, but I don't consider
>> >myself to be familiar enough with this field to successfully guess the
>> >right settings.
>> >ff99sb-ildn is included in the gromacs distribution, so shouldn?t be
>> >there some recommended settings for it?
> Ideally, yes. But nobody has made a particular effort for that combination.
> Or else how was it tested to run
> In principle, one would have to e.g. show that
> https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2970904/ can be replicated.
> That's not a straightforward proposition...
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