[gmx-developers] Bug in grompp3.3!
H.J.Risselada at rug.nl
Wed Mar 8 12:11:17 CET 2006
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.
Will report a bugzilla.
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