[gmx-users] Re: CHARMM .mdp settings for GPU

[Justin Lemkul]

On 11/9/13 9:51 PM, Gianluca Interlandi wrote:
> On Sat, 9 Nov 2013, Gianluca Interlandi wrote:
>
> Just to chime in. Here is a that paper might be helpful in understanding the
> role of cuoffs in the CHARMM force field:
>
> AU STEINBACH, PJ
>     BROOKS, BR
> AF STEINBACH, PJ
>     BROOKS, BR
> TI NEW SPHERICAL-CUTOFF METHODS FOR LONG-RANGE FORCES IN MACROMOLECULAR
>     SIMULATION
> SO JOURNAL OF COMPUTATIONAL CHEMISTRY
> SN 0192-8651
> PD JUL
> PY 1994
> VL 15
> IS 7
> BP 667
> EP 683
> DI 10.1002/jcc.540150702
> UT WOS:A1994NU17400001

Yes, that's the one I posted several weeks back.  It describes the original 
implementation of cutoff schemes in CHARMM.

-Justin

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Justin A. Lemkul, Ph.D.
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