AMBER Archive (2004)

Subject: RE: AMBER: Electrostatic potential from the trajectory !

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• In reply to: Pradipta Bandyopadhyay: "AMBER: Electrostatic potential from the trajectory !"
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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
steps.

Let me know if you have any problems.

All the best
Ross

/\
\/
|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |

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• Next message: Balvinder Singh: "AMBER: Spike in energy and RMS"
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• In reply to: Pradipta Bandyopadhyay: "AMBER: Electrostatic potential from the trajectory !"
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