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<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Thanks for your reply.</FONT><FONT face=Tahoma size=2><BR></FONT><BR></DIV></DIV>
<DIV><PRE style="WORD-WRAP: break-word">a) energy minimized well with double precision
How well?
> potential energy =-4.something
Please be exact, and give the system size, and e.g. PBC info.
</PRE><PRE style="WORD-WRAP: break-word">The exact potential energy was : -5.80831855433332e+06 and pbc =xyz</PRE><PRE style="WORD-WRAP: break-word">I have tried with smaller cut-off still having 1-4 interaction larger than ..(VCM) problem.</PRE><PRE style="WORD-WRAP: break-word">There might be hydrogen missing and tried them including in ffG###.hdb.</PRE><PRE style="WORD-WRAP: break-word">With regards,</PRE><PRE style="WORD-WRAP: break-word">Abu</PRE><PRE style="WORD-WRAP: break-word"><EM></EM>
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel@xray.bmc.uu.se spoel@gromacs.org <A href="http://xray.bmc.uu.se/~spoel++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++" target=_blank>http://xray.bmc.uu.se/~spoel++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</A></PRE></DIV></BODY></HTML>