Ravi Kumar Venkatraman wrote:
*Dear All,
But I scaled the solvent box according to the density
using editconf_d command line. Then I carried out EM and NVT equilibration.*
Scaling the box with editconf simply scales the coordinates of the molecules in
it, which may or may not produce a physically stable condition. Building a
better starting box is the proper solution, as Dallas suggested.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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