Distortion in Structure Minimization

From: HEMANTH H 18310019 (hemanth.h_at_iitgn.ac.in)
Date: Mon May 27 2019 - 02:01:58 CDT

Dear all,

I am trying to minimize a system of 21 molecules in a water box with Drude
Polarizable FF (C36). My molecules get distorted during the course of
minimization, which leads to the equilibration run that follows to fail.
Any help in assessing the situation would be highly appreciated.


*Hemanth H 18310019*
Research Scholar
IIT Gandhinagar

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