jalemkul at vt.edu
Sun May 6 15:38:05 CEST 2018
On 5/6/18 9:31 AM, Alex wrote:
> On Sat, May 5, 2018 at 1:14 PM, Mark Abraham <mark.j.abraham at gmail.com>
>> I don't know of any forcefield that uses such nonbonded cutoffs, but that
>> should probably not of itself lead to instability. It will just be harder
>> to convince your reviewers that your simulation models reality.
> I do not understand what you mean, you mean the 1.3 nm for the rcoulomb and
> rvdw is not a good choice?
What prompted you to choose that value? Cutoffs are part of the force
field; if you set values that are not in accordance with the force
field's underlying parametrization convention, you can invalidate the
physical model. rcoulomb is somewhat flexible when using PME, but in
general, use what is prescribed unless you have demonstrated that
whatever you're doing is superior.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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