[gmx-users] TFE-water homogeneous system -NPT

Archana Sonawani-Jagtap ask.archana at gmail.com
Mon Feb 10 18:12:20 CET 2014


I am trying to perform peptide simulation using TFE-water system. I did lot
of literature search and according carried out NVT for 32ns followed by NPT
10ns simulation for TFE-water system.

I found that the TFE get accumulated in the center of the box and water
molecules surround them. The system is no more homogeneous.

Is this normal or something is going wrong? Any help regarding this is

Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
Mumbai, India.

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