[gmx-users] Long range Lennard Jones

[Gianluca Interlandi]

And also, gromacs does not seem to use the same switching function as 
CHARMM. Has it been tested how much this affects replication of the 
original CHARMM MM energies?

Gianluca

On Thu, 29 Aug 2013, Gianluca Interlandi wrote:

>> Of course, if accuracy is not in question then performance dominates.  I 
>> have seen countless reports on this list and elsewhere where small changes 
>> in cutoffs lead to wildly incorrect behavior, affecting every force field. 
>> Thus, I am always extremely skeptical of such changes.  The effects can be 
>> subtle but non-negligible.
>
> I would be very interested in reading about some of these reports. I have 
> searched the gromacs forum and I have found similar discussions but never 
> accompanied by actual benchmarks with numbers, or maybe I have not searched 
> carefully enough!
>
> Gianluca
>
>> ==================================================
>> 
>> 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
>> 
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>
> -----------------------------------------------------
> Gianluca Interlandi, PhD gianluca at u.washington.edu
>                    +1 (206) 685 4435
>                    http://artemide.bioeng.washington.edu/
>
> Research Scientist at the Department of Bioengineering
> at the University of Washington, Seattle WA U.S.A.
>                    http://healthynaturalbaby.org
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-----------------------------------------------------
Gianluca Interlandi, PhD gianluca at u.washington.edu
                     +1 (206) 685 4435
                     http://artemide.bioeng.washington.edu/

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
                     http://healthynaturalbaby.org
-----------------------------------------------------