RE: PSFgen failed to guess coordinate due to bad angle CD CG HG2

From: Radak, Brian K (bradak_at_anl.gov)
Date: Thu Feb 09 2017 - 10:58:59 CST

This is probably due to an IC table that assumes the angle energy term parameter is being used (this is only supported in CHARMM, not psfgen). Some possible solutions are:

1) modify the IC table in the RTF so that it has that angle value
2) build the atom coordinates explicitly using the "coord" command

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory

9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov
________________________________
From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of Sarath Josh M.K [sarathjoshmk_at_gmail.com]
Sent: Thursday, February 09, 2017 3:19 AM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: PSFgen failed to guess coordinate due to bad angle CD CG HG2

Hi,
Can anyone suggest a solution for the problem occurred during psfgen for my protein using CHARMM topology as follows,
--------------------------------------------------------------------------------
Failed to guess coordinate due to bad angle CD CG HG2
--------------------------------------------------------------------------------

Thanks,
Sarath

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