Hi,
I am trying to run a MD calculation using the watercap option
When I finally got everything to work, I have received an error message in the
output that seems to indicate that I have to rebuild the crd and top files
placing the moving atoms in the beginning. Is it possible?
This is the message in the output
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
belly residuos que se mueven
GRP 1 RES 800 TO 9411
Number of atoms in this group = 35447
----- END OF GROUP READ -----
When igb>0, the moving part must be at the
start of the molecule. This does not seem
to be the case here.
natbel,i,igroup(i) = 35447 35448 1
Dr Guillermina Estiu
Chemistry Department
Pennsylvania State University
PA 16802
Received on Tue Jan 14 2003 - 12:33:16 PST
