Fixing atoms while equilibration

From: Siva Dasetty (sdasett_at_g.clemson.edu)
Date: Fri Aug 29 2014 - 20:12:21 CDT

• Next message: Fatemeh Omidbeygi: "RDF calculation of crystal system"
• Previous message: ukulililixl: "Re: ibverb&&smp build NAMD"
• Next in thread: Norman Geist: "AW: Fixing atoms while equilibration"
• Reply: Norman Geist: "AW: Fixing atoms while equilibration"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear All,

I am doing an energy minimization of graphene in implicit solvent by fixing all graphene atoms using fixedAtoms=on in NAMD version 2.10b1. As expected all the energies are 0 in my output log file as I excluded all bonded and non bonded interactions, however temp and tempavg seems to have this huge number “999999999.99999”. Can someone please explain this?

Thanks,
Siva

• Next message: Fatemeh Omidbeygi: "RDF calculation of crystal system"
• Previous message: ukulililixl: "Re: ibverb&&smp build NAMD"
• Next in thread: Norman Geist: "AW: Fixing atoms while equilibration"
• Reply: Norman Geist: "AW: Fixing atoms while equilibration"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:48 CST