[gmx-developers] adding input records

Jason de Joannis jdejoan at emory.edu
Fri Jul 29 22:58:11 CEST 2005

Dear Developers,

How can I expand the parm->ir structure?
I have a lot of new parameters that I want to introduce into
my mdp-file, so parm->ir.userint1... are not enough.

When I modify inputrec.h, tpxio.c and txtdump.c in a straightforward
way (e.g. adding userint5), I get a lot of warnings during compile.
"comparison between signed and unsigned". When I try to run the new
program I get

Fatal error: calloc for ir->opts.eg_excl (nelem=-1986540631, elsize=4, file
tpxio.c, line 457): Cannot allocate memory

How can I fix this without getting my hands dirty?


Jason de Joannis, Ph.D.
Emory University
1515 Pierce Dr, Atlanta, GA 30329
Phone: (404) 712-2983
Email: jdejoan at emory.edu

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