Re: AMBER: ptraj and charmm files

From: Thomas E. Cheatham, III <>
Date: Mon, 17 Nov 2003 08:50:22 -0700 (Mountain Standard Time)

> I wanted to convert a charmm29 trajectory into amber format with ptraj
> ptraj charmmtopfile.psf inputscript
> but already the psf was rejected with plenty of error messages. The ptraj manual
> says it should be possible. Does anyone know what's going on?

The input file should come in as standard input:

  ptraj charmmtopfile.psf < inputscript

If there are still reports of errors, you can send me the psf and I can
track it down...

\ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy, Depts of
| Medicinal Chemistry and of Pharmaceutics and Pharmaceutical Chemistry
| Adjunct Asst Prof of Bioengineering; Center for High Performance Computing
| University of Utah, 30 South 2000 East, Skaggs 201, Salt Lake City, UT 84112
| (801) 587-9652; FAX: (801) 585-9119
\ BPRP295A / INSCC 418

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Received on Mon Nov 17 2003 - 16:53:01 PST
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