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

[Harry_NYC]

Hi, 

I am trying to add some new input fields/parameters to grompp. Basically I
follow steps from the bottom of this web page: 
http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmer's_Guide

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
tpxio.c 
4. parse new variables in get_ir() in readir.c by using macros (eg. EETYPE,
ITYPE, RTYPE)
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?

Yicun 

--
View this message in context: http://gromacs.5086.x6.nabble.com/add-new-input-parameters-to-grompp-mdp-file-tp5013653.html
Sent from the GROMACS Developers Forum mailing list archive at Nabble.com.