AMBER Archive (2000)

Subject: belly

From: Andrew Aird (a.aird_at_physik.uni-stuttgart.de)
Date: Thu Nov 02 2000 - 10:04:42 CST

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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