[gmx-developers] more user variables

[Pim Schravendijk]

Dear List,

Because of some tweaks I made to gromacs for my own purpose and which
require more than 4 real variables, I want to add my own list of user
variables to the grompp.mdp file. It will also allow me to give them nice 
names when I'm busy changing it anyway :)

My is was as follows:

- Add the types to : include/types/inputrec.h

- In src/gmxlib/tpxio.c parse these variables in do_inputrec() (I guess 
this function just makes sure the variables are in the right format?)

- In src/gmxlib/txtdump.c add some lines to pr_inputrec() to let gmxdump
be able to output this data, is my wild guess

- In src/kernel/readir.c I have to add my parameters as RTYPE in get_ir() 

- In src/kernel/tpbcmp.c I could add some lines to cmp_inputrec() 

I guess doing this should do the trick, or are there any traps I should be 
aware of?

Greetings, Pim

--
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
http://www.mpip-mainz.mpg.de/~schraven/