[gmx-developers] add new input parameters to grompp (.mdp file)

Harry_NYC Edycni at gmail.com
Thu Jan 9 04:40:44 CET 2014


I am trying to add some new input fields/parameters to grompp. Basically I
follow steps from the bottom of this web page: 

What I did is the following:
1. increment static const int tpx_version in tpxio.c
2. add the new variable to inputrec in inputrec.h
3. add gmx_fio_do_(gmx_bool or real or int) to the end of do_inputrec() in
4. parse new variables in get_ir() in readir.c by using macros (eg. EETYPE,
5. add input rec dump code to pr_inputrec() in txtdump.c
6. add input rec compare code to cmp_inputrec() in tpbcmp.c
7. recompile

With the new code, I can reproduce the newly add parameters in generated
mdout.mdp file. However, when I try to output them in md.c at the place I
plan to use them, they are all zeros, which seems not get the input value. I
am wondering what I am missing? Can someone please help?


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