[gmx-users] CHARMM36 force field available for GROMACS

[Justin Lemkul]

On 10/9/13 7:03 AM, rajat desikan wrote:
> Superb stuff, Justin. Thank you so much. Is it asking too much for a brief
> list of the test systems that you used? Thanks again.
>

We tested everything, at least in terms of representative examples.  Single 
amino acids, full proteins in vacuo, single nucleotides, full-length ssRNA and 
dsDNA, individual lipids with and without water and ions, proteins in solution 
with ions, and a wide variety of small molecules interacting with each other. 
Everything came out in agreement between the two programs, including everything 
that utilized NBFIX terms.

-Justin

>
> On Wed, Oct 9, 2013 at 1:46 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>> All,
>>
>> I am pleased to announce the immediate availability of the latest CHARMM36
>> force field in GROMACS format.  You can obtain the archive from our lab's
>> website at http://mackerell.umaryland.**edu/CHARMM_ff_params.html<http://mackerell.umaryland.edu/CHARMM_ff_params.html>
>> .
>>
>> The present version contains up-to-date parameters for proteins, nucleic
>> acids, lipids, some carbohydrates, CGenFF version 2b7, and a variety of of
>> other small molecules.  Please refer to forcefield.doc, which contains a
>> list of citations that describe the parameters, as well as the CHARMM force
>> field files that were used to generate the distribution.
>>
>> We have validated the parameters by comparing energies of a wide variety
>> of molecules within CHARMM and GROMACS and have found excellent agreement
>> between the two.  If anyone has any issues or questions, please feel free
>> to post them to this list or directly to me at the email address below.
>>
>> Happy simulating!
>>
>> -Justin
>>
>> --
>> ==============================**====================
>>
>> Justin A. Lemkul, Ph.D.
>> Postdoctoral Fellow
>>
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 601
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>>
>> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> |
>> (410) 706-7441
>>
>> ==============================**====================
>> --
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>
>
>

-- 
==================================================

Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

==================================================