[AMBER] Problem with heating lipid bilayer in amber 12

From: Chris Gaughan <clgaughan68.hotmail.com>
Date: Thu, 19 Mar 2015 14:31:26 -0700

I am following the 'An Amber Lipid Force Field Tutorial: Lipid14 Edition' tutorial. I have performed the first minimization and am now at the first heating step.
I built AmberTools 14 on my iMac, prepared the lipid bi-layer using the CHARMM-GUI, then made the amber .prmtop and .inpcrd with xleap.
I transferred the prmtop and inpcrd to Blacklight.psc.xsede.org- however, this cluster only has the Amber 12 versionThe minimization went fine....at least it ran without error
I ran the first heating MD to heat the lipid bilayer using pmemd.MPI. Will such a simulation even work in this version of amber (amber 12)?
So far I'm getting an error I've not yet seen: rfree: Error decoding variable 4 2 from:RES 1 222 !
I have attached the .out file for more complete information.
Thanks for any adviceChris

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Received on Thu Mar 19 2015 - 15:00:05 PDT
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