Re: AMBER: atommask question

From: Viktor Hornak <>
Date: Fri, 23 Sep 2005 12:46:39 -0400

Istvan Kolossvary wrote:

>I have been using the following syntax with Amber 8 in the input file to
>specify, e.g., restrained atoms:
>restraintmask = '.1-6'
>This never gave me a problem on linux. However, if I run this on SGI
>platform, Sander crashes with a program error:
>Error in group input::atommask.f::atom_numlist
>error reading atom number
>I can fix it by explicitly listing the atoms:
>restraintmask = '.1,2,3,4,5,6'
>Is the first shorthand syntax incorrect and just happens to run on linux
>by accident, or, is it correct, but SGI cannot undersatnd it? Has anyone
>encountered this problem before?
The range syntax (.1-6) is correct and should work on both linux and
SGI. I've just done a quick test on SGI (Irix 6.5.22m, MIPS fortran
7.4.1m) and it seems to work for me just fine. However, I recall that
some older vesions of fortran compilers on SGIs had problems reading
integers from string without 'proper' format specifier, and I suspect
that could be your problem. Could you try to update the compiler and
see if it helps?

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Fri Sep 23 2005 - 17:53:00 PDT
Custom Search