RE: AMBER: Electrostatic potential from the trajectory !

From: Ross Walker <>
Date: Wed, 8 Sep 2004 04:32:58 -0700

Dear Pradipta

> Also, for the polarizable force field (leaprc.ff02) how to
> know the values
> of converged induced dipole moments (is there any option to
> write those)?

See section 5.6.17 (Dipole Printing) of the Amber 8 manual (page 111). This
gives details on how to print the permanent, inducible and total dipoles for
groups of atoms. Essentially you specify what atoms you want using group
input (&dipoles) and the dipoles for these atoms will be printed every ntpr

Let me know if you have any problems.

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

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Received on Fri Sep 10 2004 - 13:25:59 PDT
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