Hi all
I'd like to do a MD in without explicit solvent (igb = 2) with the belly option
turned on. But the error message is as follows:
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
belly
GRP 1 RES 180 TO 429
Number of atoms in this group = 3892
----- 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) = 3892 3893 1
My question:
Why does the moving part have to be at the beginning of the molecule when igb>0?
And is there a way around the problem?
Thanks a lot in advance
---------------------------------------------------
Andrew Aird
3.Physikalisches Institut
Universität Stuttgart
Pfaffenwaldring 57
D 70184 Stuttgart
e-mail: a.aird_at_physik.uni-stuttgart.de
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Received on Thu Nov 02 2000 - 08:04:42 PST
