AMBER Archive (2005)

Subject: Re: AMBER: Converting prmtop and inpcrd files

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Jan 18 2005 - 17:43:04 CST

> Is there a command that allows for the converting of prmtop and inpcrd files
> in to a format that retains all the structural information, such as charges,
> that can be read straight into leap and then be modified and saved without
> needing to generate the atom charges else ware.

Not likely.

> I am using Amber 7.

Definitely not.

> without needing to generate the atom charges else ware.

If you have a prmtop file with non-standard residue(s) for which
prep.in or leap.lib files don't exist, you will probably need to
write your own parameter extractor to pull the info out of the
prmtop. See the leap code to figure out the prmtop format. Rdparm
or carnal code might be easier to figure out.

Bill
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