Re: [AMBER] Problem on making inpcrd file

From: Jason Swails <>
Date: Mon, 28 Jul 2014 19:24:02 -0400

On Mon, Jul 28, 2014 at 7:13 PM, 肖立 <> wrote:

> Hi, David and Jason:
> Thanks a lot for the answering. I use the amber14 which is just
> installed last month. The probem is that the tleap can load the structure
> successfully, and also can build a prmtop file and inpcrd file without an
> error. But the inpcrd is missing 78 atoms.
> And also, when we build the pdb, it contains the right number of
> atoms. And the pdb file can be loaded into the prmtop file in VMD. We know
> the prmtop and pdb file have the same number of atoms. Do you have any idea
> why tleap build an incomplete inpcrd file?

​Please re-read my last response. This was a known bug with tleap that
occurred on some systems that has already been fixed. Please update your
Amber installation by re-running the configure script (which will ask you
if you want to apply updates) and then recompiling.

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Mon Jul 28 2014 - 16:30:02 PDT
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