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From: Valentin Gogonea (v.gogonea_at_csuohio.edu)
Date: Thu Jul 23 2020 - 16:10:38 CDT

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Hi VMD users:

I tried to generate the ethanol molecule with Molefacture (as described in the ffTK tutorial) and it seems that the plugin does not write out the bond angles and dihedral angles in the psf file.

Actually these angles do not show up in the GUI widow as it displayed in Figure 2 of the tutorial.

Can anybody suggest me what can I do to get this info?

Thank you.

Valentin

Valentin Gogonea, Ph.D.
Professor
Department of Chemistry
Cleveland State University
2121 Euclid Avenue, SI 422
Cleveland, OH 44115
Tel: (216) 875-9717
Fax: (216) 687-9298
v.gogonea_at_csuohio.edu

• Next message: John Stone: "Re: Molefacture does not write bond angles and dihedral angles info in the psf file"
• Previous message: Daniel Fellner: "FFTK Fragment Charge Opt."
• Next in thread: John Stone: "Re: Molefacture does not write bond angles and dihedral angles info in the psf file"
• Reply: John Stone: "Re: Molefacture does not write bond angles and dihedral angles info in the psf file"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]