AMBER Archive (2003)

Subject: solvatecap

From: GUILLERMINA L ESTIU (gle10_at_psu.edu)
Date: Tue Jan 14 2003 - 14:33:16 CST

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