[gmx-developers] Bug in grompp3.3!

[H.J.Risselada]

Dear All,

There seems to be a bug in grompp3.3 concerning the 
removal of angular momentum.

If one put in de mdp file:

number of steps for center of mass motion removal =
nstcomm                  = -1

Grompp is now supposed to set the flag comm_mode to enum 
(ecmANGULAR == 1)

And should then return the absolute value of nstcomm.

However in inputrec passed to init_md() in mdrun nstcomm 
still has the value -1.

Now in function init_vcm():

vcm->mode = (nstcomm > 0) ? comm_mode : ecmNO;

is set to ecmNO.

Resulting in the fact that mdrun is actually removing 
nothing at all.

greetings

Jelger

Will report a bugzilla.