rigid molecule

From: Mark M Huntress (markmh_at_bgsu.edu)
Date: Sun Mar 28 2010 - 15:34:30 CDT

• Next message: Felipe Merino: "Re: rigid molecule"
• Previous message: BIN ZHANG: "Re: Calculating interaction energy in NAMD"
• Next in thread: Felipe Merino: "Re: rigid molecule"
• Reply: Felipe Merino: "Re: rigid molecule"
• Reply: David Tanner: "Re: rigid molecule"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi, I would like to simulate the reorientation of a molecule inside a protein cavity, while keeping the molecule completely rigid- bonds, angles and dihedrals. It should only be free to translate and rotate. I tried rigidbonds all but that did not work, because it was still too flexible to move (the dihedrals). Does anyone know if there is a way to do this in NAMD?
Thanks.
Mark

• Next message: Felipe Merino: "Re: rigid molecule"
• Previous message: BIN ZHANG: "Re: Calculating interaction energy in NAMD"
• Next in thread: Felipe Merino: "Re: rigid molecule"
• Reply: Felipe Merino: "Re: rigid molecule"
• Reply: David Tanner: "Re: rigid molecule"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:55:37 CST