AMBER Archive (2006)

Subject: AMBER: ibelly not work

From: JunJun Liu (ljjlp03_at_gmail.com)
Date: Wed Dec 06 2006 - 17:22:34 CST

Dear all,
   I'm using AMBER8. I want to fix some atoms during MD, then I use
ibelly=1. However I find those atoms cannot be fixed unless I change
"ntb=2 ntp=1" to "ntb=1, ntp=0".
    Could you please give me some idea on how to fix atoms at constant
pressure(ntb=2)?

# Control section
  &cntrl
  nstlim=50000 , dt=0.002, ntx=1, irest=0, ntpr=500, ntwr=500,ntwx=500 ,
  tempi=10.0, temp0=298.15, dtemp=10.0, ntt=1, tautp=2.0, ig=2858,
  ntb=1, ntp=0,
  ntc=2, ntf=2,
  nrespa=1,
  cut = 10.0,
  ibelly=1,
  &end
  &ewald
  &end
G1
ATOM 1 1288
END
G2
ATOM 1290 1290
END
G3
ATOM 1302 1818
END
END

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu