Hi everyone,
*I have posted these few questions on the developers list few days ago
but didn't get any feedback. I'd really appreciate some input, I am
quite lost in gromacs (not so small) source tree.*
I am trying to add a two-body bonded interaction, following a "list of
files to modify", given in the manual (page 190). I have following
questions:
*1.* In the file *src/gmxlib/ifunc.c* there is an array of functions whose
arguments include some integers. For example
def_bond ("MORSE", "Morse", 2, 3, 0, eNR_MORSE,
morse_bonds )
The first integer argument represents the number of interacting atoms,
second is
number of parameters. *What about the third integer?*
*2.* The same question for the file *src/gmxlib/nrnb.c* and this structure
initialization:
static const t_nrnb_data nbdata[eNRNB] = {
{ "LJ", 33 }, /* nb_kernel010 */
{ "Buckingham", 61 }, /* nb_kernel020 */
{ "VdW(T)", 54 }, /* nb_kernel030 */
.......
*What is the meaning of the integers (33, 61, 54)? Do I need to worry about
this
for my added interaction?*
*3. *In the file *src/kernel/convparm.c* there is a switch statement for
every type of interaction. For example:
case F_MORSE:
new->morse.b0 =old[0];
new->morse.cb =old[1];
new->morse.beta =old[2];
break;
If I am adding an interaction which has three parameters, *do I need to
be concerned about order (which one is in old[0], etc...)? *
*More importantly*, *is this related to the order of input parameters in the
topology file? If not, where is this order established?
*
*4. *The list in the manual has file */src/kernel/topdirs.c *included
twice. Is this:
*(a) the same line listed twice by mistake, or
(b) a typo, and there is another file to be modified?*
*5. *There are couple of files in the list that don't seem to need any
modification for the type of the interaction I am adding.
For example *src/kernel/enums.h* or *src/kernel/topio.c* *Does that seem
right?*
Thanks for your help.
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