<html><body><P><FONT face="Arial, Helvetica, sans-serif" size=2></FONT><FONT style="FONT-FAMILY: arial,helvetica,sans-serif" size=2>Hello Mr. Tim,</FONT></P>
<P><FONT style="FONT-FAMILY: arial,helvetica,sans-serif" size=2> I tried as per your guidance but with Gromacs 3.1.4 I got the following error:</FONT></P>
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<P>ERROR: invalid enum '1-bfgs' for variable integrator, using 'md'<BR>Next time use one of: 'md' 'steep' 'cg' 'bd' 'sd' 'nm'<BR></P>
<P><FONT face=Arial size=2> The em.mdp file which i used had the following parameters:</FONT></P>
<P><FONT face=Arial size=2>cpp = /lib/cpp<BR>define = -DFLEXIBLE<BR>constraints = none<BR>integrator = 1-bfgs<BR>nsteps = 10000</FONT></P>
<P><FONT face=Arial size=2>;<BR>; Energy minimizing stuff<BR>;<BR>emtol = 2000<BR>emstep = 0.01</FONT></P>
<P><FONT face=Arial size=2>nstcomm = 1<BR>ns_type = simple<BR>rlist = 1<BR>rcoulomb = 1.0<BR>rvdw = 1.0<BR>Tcoupl = no<BR>Pcoupl = no<BR>gen_vel = no<BR></FONT></P>
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<P><FONT face=Arial size=2> sir, please let me know, am i going wrong somewhere.</FONT></P>
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<P><FONT face=Arial size=2> Thanks in advance</P></FONT>
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<P><BR> <BR><BR><BR>With prayers,<BR>prettina</FONT> </P><br> <br><hr>I use Krify Mail - http://mail.krify.com Get yourmail at Krify today!<br></body></html>