Re: [AMBER] Periodic Box Size and Charge Determination

From: David A Case <>
Date: Wed, 22 Jul 2015 10:51:29 -0600

On Wed, Jul 22, 2015, Aronica, Pietro wrote:

> For cpptraj, how can I include CRYST1 records to pdbs?

Should happen automagically, when your trajout is a pdb file, or when using

> I have cpptraj V15.00b

This is worrisome: If you have AmberTools15, "cpptraj --version" should report
Version V15.00, not a beta release. Do you have cpptraj from some unusal
source, i.e. different from upgrading from AmberTools14, or downloading
AmberTools15 from the web site?

> Short aside, I can't seem to apply update.1.
> PatchingError: .patches/AmberTools15_Unapplied_Patches/update.1 failed
> to apply. No changes made from this patch

This might be related to having an odd version of cpptraj. You might try
obtaining a fresh copy of AmberTools15, and seeing if the above problem goes


AMBER mailing list
Received on Wed Jul 22 2015 - 10:00:03 PDT
Custom Search