On 8/29/13 5:33 PM, Gianluca Interlandi wrote:
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?
Yes.
dx.doi.org/10.1021/ct900549r
-Justin
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
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