[AMBER] Optimization of geometry in xleap

From: Shilpa Gupta <guptashilpa0605.gmail.com>
Date: Thu, 30 May 2019 11:51:05 +0530

Dear Amber Users,
Is it possible to build an anion and optimization of its geometry in Xleap?
As leap takes the molecule with its complete valence, so if i will give -COO
- (carboxylate group ) then it will try to complete valence of O atom and
in result some vague structure is displayed in VMD (in pdb file format).
After this i want to generate the charges for the corresponding atoms.
One thing i want to ask that the charge derivation of the anion is possible
in R.E.D tools. Any reply would be helpful. Thanks in advance.

Shilpa Gupta
University of Delhi
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Received on Wed May 29 2019 - 23:30:01 PDT
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