AMBER Archive (2004)

Subject: RE: AMBER: error message about the input file of sander

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Nov 09 2004 - 11:44:31 CST

Hi Ru,

> just want to say that I checked the .out file, and solved the
> problem by
> adding a new line with &end after the "/", one empty column
> before the &end.
> just in case other people might have the same problem in the future.

This is strange. All the test cases and tutorials used to have the format

Title
 &cntrl
   var1=1,var2=2,
   var3=3,
 &end

But some compilers didn't like the &end which is not the official standard
for namelists. The official standard is to use a / as in:

Title
 &cntrl
   var1=1,var2=2,
   var3=3,
 /

With no &end. So it is strange to find on your system that the reverse is
true. Can you possibly send me the two input files you used, the one that
didn't work an the one that did. Can you also let me know what your system
is and what compilers / versions you are using.

All the best
Ross

/\
\/
|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |

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