[gmx-users] CHARMM36 older version (GROMACS)
jalemkul at vt.edu
Wed Oct 25 13:55:13 CEST 2017
On 10/25/17 4:11 AM, João Henriques wrote:
> Hi Simon,
> Aren't they the same force field though? As far as I've noticed they're
> identical if you use them for proteins (without any fancy residues). The
> latest one just includes more atom types, etc. From my understanding the
> latest one is more "complete", but both are essentially the same thing.
> I could be wrong though...
You're basically right. The latest update just ports over all the rest
of the force field that hadn't been converted, more of the niche stuff
that people had asked for. The only "major" difference is that the user
has the ability to use the old C36 force field for proteins (not C36m,
which is the default) through the #define mechanism. The nov2016 version
used C36m by default, as does the jul2017 version, so there is actually
> P.S.: I do have both versions, so email me privately if you absolutely must
> have the earlier version.
> On Wed, Oct 25, 2017 at 9:59 AM, Simon Kit Sang Chu <simoncks1994 at gmail.com>
>> Hi everyone,
>> I plan to use CHARMM36-nov2016.ff for my simulation. However, MacKerell Lab
>> <http://mackerell.umaryland.edu/charmm_ff.shtml> webpage does not seem to
>> provide CHARMM36-nov2016. Only CHARMM36-jul2017 is provided.
>> I tried to google "CHARMM36-nov2016" but failed to see any official
>> download page. Perhaps it is a dumb question - is there any place I can
>> download older versions of CHARMM forcefield?
>> Please pardon my abruptness.
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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