VMD-L Mailing List

From: Rose, Stuart Wallace (swrose_at_illinois.edu)
Date: Thu May 03 2018 - 11:50:07 CDT

Hello,

My model includes a hetero "residue" which is patched in via two liganding histidines. The namd session times out and the log tells me there is a angle parameter missing. This angle parameter does not exist (the angle is the N - Fe - N which probably should not have angle parameter). The psfgen autogenerate command may be generating this angle. The comments on the patch specify that the patch should be applied after autogenerate.

What is the best way to approach this? Should I give up on QwikMD for this model? or is there a way to fix this?

Thank you in advance.

Stuart

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Stuart W. Rose, PhD E-Mail: swrose_at_illinois.edu
University of Illinois @ Urbana-Champaign Office: 153 Davenport Hall
607 S. Mathews Avenue
Urbana, IL 61801
                                                                               Lab Ph. (217)333-7407
Center for Biophysics & Quantitative Biology Office: Loomis, MC-704
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