[Chimera-users] Reuse of molecules that have passed PARMCHK

Eric Pettersen pett at cgl.ucsf.edu
Wed Feb 14 17:28:40 PST 2018

Hi Paul,
	It ain’t easy.  You would need to modify Chimera’s Python code.  First you would need to squirrel the “frcmod" file computed by parmchk away so it could be used later.  You can find the file by looking at the Reply Log and in the parmchk command it’s the file after the “-o” parmchk option.  Probably some horrible path to a file in a temporary folder (for example on my Mac it was "/var/folders/mz/q5nthjsn13gcb04mw0xnxkcc0000gn/T/tmpLLQnFV/frcmod.0-1”).  Then you would need to change line 471 of <your chimera>/share/MMMD/MMTKinter.py from:

	rtype2frcmod = {}

	rtype2frcmod = { ‘your-res-name’: ‘full-path-to-squirreled-frcmod’ }

(e.g. rtype2frcmod = { ‘GLC’: ‘/Users/pett/frcmods/GLC.frcmod’ })
	On a Mac, “<your chimera>” is Chimera.app/Contents/Resources.


	Eric Pettersen
	UCSF Computer Graphics Lab

> On Feb 8, 2018, at 4:58 PM, Paul Buscemi <busce004 at umn.edu> wrote:
> Dear Users,
> I have created  long ( 100 mer ) polymer strands which when laid side to side, create a usable surface.  This model is “recyclable”.. Hwever each time I use it, it goes through a long PARMChk.  Is there an output or file of this composite I can save that obviates this step ?
> thanks
> Paul
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