AMBER Archive (2002)

Subject: Re: How to convert oldparmtop to newparmtop?

From: Michael Ford (mford_at_ccrc.uga.edu)
Date: Wed Oct 16 2002 - 14:47:57 CDT

my 2 cents......

New topology files are also necessary for mm_pbsa (which requires a
sander run)

"David A. Case" wrote:
>
> On Wed, Oct 16, 2002, A.Madhumalar wrote:
>
> > Is there any way to convert oldparmtop,inpcrd(amber5/amber6) to
> > newparmtop, inpcrd(amber7)? Thanks for any help.
>
> Not really, other than by building the system again in LEaP.
>
> There should be no reason to need to do this: all of the amber programs
> continue to read the old prmtop format as well as the new one. (Exception
> might be for GB simulations in sander, but there you need to re-build
> the system with LEaP anyway, in order to get the proper dielectric radii
> set up -- that information was not in the old prmtop files.)
>
> ..hope this helps...dac
>
> --
>
> ==================================================================
> David A. Case | e-mail: case_at_scripps.edu
> Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
> The Scripps Research Institute | phone: +1-858-784-9768
> 10550 N. Torrey Pines Rd. | home page:
> La Jolla CA 92037 USA | http://www.scripps.edu/case
> ==================================================================