Thanks <span class="Apple-style-span" style="border-collapse: collapse; ">Peyman and Justin,</span><div><br></div><div><span class="Apple-style-span" style="border-collapse: collapse;">So, bottom line, if doing any sort of minimisation (even cg), 'constraints = none' is fine, right?</span></div>
<div><br></div><div>Alan</div><div><br><div class="gmail_quote">On Wed, Jul 2, 2008 at 7:44 PM, Alan <<a href="mailto:alanwilter@gmail.com">alanwilter@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dears,<div><br></div><div>It's more than years that I don't use GMX on regular basis so my memory is leaking here.</div><div><br></div><div>Is there a recommendation that once using conjugate or bfgs for minimisation then one have to set "constraints = all-bonds" in the mdp file?</div>
<div>And if using steep then one have to set "constraints = none"?</div><div><br></div><div>I just don't remember where I saw something like this. Any comment here would be very appreciate.</div><div><br></div>
<div>Many thanks in advance,</div><div><br></div><div>Alan<br clear="all"><font color="#888888"><br>-- <br>Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate<br>Department of Biochemistry, University of Cambridge.<br>
80 Tennis Court Road, Cambridge CB2 1GA, UK.<br>
>><a href="http://www.bio.cam.ac.uk/~awd28" target="_blank">http://www.bio.cam.ac.uk/~awd28</a><<
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</blockquote></div><br><br clear="all"><br>-- <br>Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate<br>Department of Biochemistry, University of Cambridge.<br>80 Tennis Court Road, Cambridge CB2 1GA, UK.<br>>><a href="http://www.bio.cam.ac.uk/~awd28">http://www.bio.cam.ac.uk/~awd28</a><<
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