<br><br><div class="gmail_quote">On Thu, Feb 28, 2013 at 8:09 PM, Alexey Shvetsov <span dir="ltr"><<a href="mailto:alexxy@omrb.pnpi.spb.ru" target="_blank">alexxy@omrb.pnpi.spb.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi all!<br>
<br>
Seems i found an issue when i try to use l-bfgs minimization during fep based<br>
on Justin's free energy tutorial with gromacs 4.6.0 (also i get same error<br>
with latest git).<br>
If i try to use l-bfgs minimization i always get error like<br>
<br>
Fatal error:<br>
The combination of constraints and L-BFGS minimization is not implemented.<br>
Either do not use constraints, or use another minimizer (e.g. steepest<br>
descent).<br>
>From mdrun. But in em_l-bfgs.mdp i set<br>
constraints = none<br></blockquote><div><br></div><div>SETTLE is also a constraint.</div><div><br></div><div>Not sure what's with your other point.</div><div><br></div><div>Mark</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Also seems there is another issue. Grommp silently turns on Soft core coulumb<br>
potentials<br>
In mdp:<br>
sc-coul = no<br>
As well as in postprocessed mdp, but in md.log i get<br>
bScCoul = TRUE<br>
<br>
Relevant input files available here:<br>
<br>
<a href="http://biod.pnpi.spb.ru/~alexxy/l-bfgs.tbz2" target="_blank">http://biod.pnpi.spb.ru/~alexxy/l-bfgs.tbz2</a><br>
<span class="HOEnZb"><font color="#888888">--<br>
Best Regards,<br>
Alexey 'Alexxy' Shvetsov<br>
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,<br>
Gatchina, Russia<br>
Department of Molecular and Radiation Biophysics<br>
Gentoo Team Ru<br>
Gentoo Linux Dev<br>
mailto:<a href="mailto:alexxyum@gmail.com">alexxyum@gmail.com</a><br>
mailto:<a href="mailto:alexxy@gentoo.org">alexxy@gentoo.org</a><br>
mailto:<a href="mailto:alexxy@omrb.pnpi.spb.ru">alexxy@omrb.pnpi.spb.ru</a></font></span><br>--<br>
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