<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><span class="Apple-style-span" style="font-family: Arial; font-size: 13px; "><div>A postdoc in my lab with many more files inside his Phenix build directory just showed me that the Mwt mean deviation check on input ensembles is hard-coded in Phaser. A seemingly arbitrary value of 20% is set within the file emsembles.cc. So, the answer to my previous question is presently NO. We users cannot untoggle or alter this mean deviation value without some recompile of Phaser. I will play with my Sculpt'ed output from the Mustang server to reduce the Mwt deviations within the ensemble of coordinates that I want to feed to Phaser-MP to get by.</div><div><font class="Apple-style-span" face="Helvetica"><span class="Apple-style-span" style="font-size: medium;"><font class="Apple-style-span" face="Arial" size="3"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></span></font></div></span></div></div></span></div></span></span><div><span class="Apple-style-span" style="font-family: Times; "><pre>James R. Thompson <<a href="http://phenix-online.org/mailman/listinfo/phenixbb">thompson.james at mayo.edu</a>></pre></span></div><div><br></div></div>
<span class="Apple-style-span" style="font-family: Times; "><pre></pre></span><blockquote type="cite"><span class="Apple-style-span" style="font-family: Times; "><pre>Can folks untoggle the molecular weight mean deviation check in
phenix.autoMR on the ensembles input?
I want to use an ensemble of coordinates generated by the Mustangs
server from a SSM alignment. Therefore, by design the 10 PDBs input to
phenix.autoMR vary greatly in molecular weight from their mean value,
but the whole is likely an excellent probe for molecular replacement.
However, I am stymied by phenix.autoMR:
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FATAL RUNTIME ERROR: Molecular weight of
/home/jrt04/Desktop/GB1STAS/MUSTANGServer_10_1.6_0_sculpt-coot-0.pdb
(6610.56) deviates more than 20% from the mean (3977.08). This pdb file
may contain domains or water not present in the other files.
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I understand why this check might be of utility to the unobservant. How
can I disable this test?
Many thanks,
Jim
--
James R. Thompson <<a href="http://phenix-online.org/mailman/listinfo/phenixbb">thompson.james at mayo.edu</a>></pre></span></blockquote><div><br></div></body></html>