[gmx-users] gas phase force field

[V.V.Chaban]

Not all organics is polar, Justin. :-)

Hydrogen bond length, and hence, energy are well limited by sigma in
LJ. Even if dipole moments are overestimated by 20%, this should not
lead to a proportional increase in the hydrogen bond strength.





On Sun, Jun 21, 2015 at 9:52 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> 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.
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