RE: [AMBER] regarding running Nudged Elastic Band Approach with amber10

From: Ross Walker <>
Date: Mon, 19 Apr 2010 13:30:56 -0700

Hi Jani,

> I am trying to run the Nudged Elastic Band Approach tutorial* *with
> amber10.
> In amber10 manual it is giving that their no separate sander.pimd.MPI
> for
> amber10 and one has to use sander.LES.MPI

Where did you find this in the manual since it is not correct. From Page 134
of the AMBER 10 manual:

"The NEB capability is implemented inside sander.MPI because of the
similarity between
PIMD and NEB. Input prmtop and inpcrd files for NEB should be generated
using addles"

You should use sander.MPI (NO LES).

If you let me know where in the manual it refers to sander.LES.MPI I will
make sure a correction is posted.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | |

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Received on Mon Apr 19 2010 - 14:00:03 PDT
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