AMBER Archive (2009)

Subject: RE: [AMBER] question about ptraj

From: Niel Henriksen (
Date: Wed Sep 02 2009 - 09:37:39 CDT


>But how can I get the .prmtop file corresponding to the merged trajectory since other analysis was based on the merged trajectory?

It sounds like you need to build a prmtop of your system in vacuo.
I would suggest repeating your LEaP build, but leave out any
commands that will add solvent (ie solvateoct or addions).


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