The cutoff applies to both electrostatics and vdW interactions. See also the discussion at
http://archive.ambermd.org/201006/0138.html
Under periodic boundary conditions, by default a continuum correction is used for the energy and pressure due to vdW interactions beyond the cutoff. See the keyword vdwmeth in the AMBER manual and page 65 in Allen/Tildesley "Computer Simulation of Liquids".
All the best,
Andy
On May 7, 2013, at 9:37 AM, George Tzotzos wrote:
> The Amber 11 manual, p. 36 reads " cut: This is used to specify the nonbonded cutoff, in Angstroms. For PME, the cutoff is used to limit direct space sum, and the default value of 8.0 is usually a good value".
>
> Does this apply to electrostatic interactions only or is it also applicable for van der Waals interactions too?
>
> Thanks in advance for any suggestions.
>
> Regards
>
> George
>
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--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Tue May 07 2013 - 13:30:03 PDT
