[AMBER] Imaging everything inside an octahedral box

From: Daniel Kuroda <dakuroda.sas.upenn.edu>
Date: Sun, 17 Jul 2011 10:57:20 -0400

Hi all,

I have been trying unsuccessfully to wrap a protein inside an
octahedral box and the reason is because to do so ptraj has to cut the
protein which is not suppose to happen. Now my question is plain
simple: is there any way to wrap everything inside an octahedral box
with ptraj? And when I say everything, I mean everything (protein,
water, etc.) even if this demands to split some molecules.


AMBER mailing list
Received on Sun Jul 17 2011 - 08:00:03 PDT
Custom Search