[AMBER] iwrap=0

From: Ming Tang <m21.tang.qut.edu.au>
Date: Tue, 5 Jul 2016 11:25:13 +0000

Dear list,

I did a NPT study without setting iwrap=1, and find that water molecules are not in the box. From the archive I learnt that I can translate molecules back to the primary box using cpptraj. I tried the following command but found that the water molecules in the trajectory file are still messy.

trajin test.mdcrd
trajout test1.mdcrd

is my command correct??
AMBER mailing list
Received on Tue Jul 05 2016 - 04:30:03 PDT
Custom Search