AMBER Archive (2005)

Subject: Re: AMBER: Problems with protonate on Linux

From: David A. Case (case_at_scripps.edu)
Date: Wed Apr 06 2005 - 11:19:11 CDT

On Wed, Apr 06, 2005, Atro Tossavainen wrote:
>
> > Can you send the input file that shows this error?
>
> http://www.biocenter.helsinki.fi/~atossava/AMBER/trap_cys.pdb

I am not able to reproduce the problem: the following works fine for me:

     protonate < trap_cys.pdb > new.pdb

I have used ifort 8.0.046 and 8.1.021, as well as g95 on cygwin, and absoft
version 8.2 on windows. Maybe someone on the list will be able to more
fully reproduce your exact environment.

..good luck...dac

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