Jones de Andrade wrote:
Hi David.
I would say the .top files. .tpr are not of interest in this point,
extra and unnecessary information (at least, I expect).
I would prefer this in fortran if possible, cause it would more easy for
me to manage. But I don't expect it exists.
I have worked on a XML replacement for tpr files. In that case you would
get all information that is in the top file, and you can probably use a
fortran XML library to read such a file. It is not fully functional though.
And do you really need fortran?
About the gromacs C files involved: which ones should I look at?
there are many, since the top is processed in quite some detail. Look
into grompp.c (function new_status).
Sorry for not making myself clear in the previous message.
Thanks a lot in advance,
Jones
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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