<P>
<BR>
Hi!<BR>
<BR>
I just want to run the MD run of a protein without deleting the crystallographic water. When i go for MD run with positional restraint, I see an error message during preprocessing the minimised protein using grompp as:<BR>
<BR>
Fatal error:Atom 2015 in multple T-coupling groups(14 and 2)<BR>
<BR>
Where the atom 2015 corresponds to the last atom of the ligand. <BR>
<BR>
Can anyone suggest me how can I fix this error.<BR>
<BR>
Thanking you,<BR>
<BR>
Aparna<BR>
<BR>
<BR>
<BR>
</P>
Vema Aparna
<br>
Prof. G. R. Desiraju's Group,
<br>
School of Chemistry
<br>
University of Hyderabad
<br>
Hyderabad - 500 046
<br>
INDIA<br><br>
<A target="_blank" HREF="http://clients.rediff.com/signature/track_sig.asp"><IMG SRC="http://ads.rediff.com/RealMedia/ads/adstream_nx.cgi/www.rediffmail.com/inbox.htm@Bottom" BORDER=0 VSPACE=0 HSPACE=0></a>