[gmx-users] gas phase force field

[Justin Lemkul]

On 6/21/15 9:07 AM, V.V.Chaban wrote:
> Actually, any existing field, since all of them -- to this or that
> extent -- were cteated under cluster-in-vacuum' approach.
>

While most biomolecular force fields have their origins in gas-phase QM, most 
ultimately target condensed-phase properties.  Additive force fields thus must 
overestimate gas-phase dipole moments on the order of ~20% or more to capture 
proper liquid-phase properties.  This is a reason why one will see overly strong 
intramolecular hydrogen bonding in polyols, etc.

-Justin

>
>
> On Sun, Jun 21, 2015 at 3:02 AM, Swapnil Kate
> <swapnilkate at rocketmail.com> wrote:
>> Hello all,
>> Can any one please tell me which force fields are used for accurate prediction of gas phases on organics?
>> RegardsSwapnil
>>
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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