AMBER Archive (2009)

Subject: RE: [AMBER] problem in input

From: Rausch, Felix (frausch_at_ipb-halle.de)
Date: Thu Apr 02 2009 - 06:08:27 CDT

Hello.

Like mentioned in the manual p.53 , the Generalized Born models are only
available for non-periodic calculations, i.e. where ntb = 0.

Regards,
Felix Rausch

-----Original Message-----
From: amber-bounces_at_ambermd.org on behalf of balaji nagarajan
Sent: Thu 4/2/2009 12:29 PM
To: amber forumnew
Cc:
Subject: [AMBER] problem in input

dear Amber !

I am doing targeted molecular dynamics ,
with explicit solvent , I have used the following script as input

 
  &cntrl
  imin = 0,
  irest = 1 ,
  ntb =2,
  pres0 = 1.0,
  ntp = 1,
  ntxo = 1,
  ntx =7,
  tempi =300.0,
  ntc=3,
  ntr =0,
  ntf = 2,
  igb = 1,
  nscm = 100,
  ntwr = 100
  ntpr = 100,
  ntwx = 100,
  ntwv =100,
  ntwe = 100,
  nsnb = 20,
  offset = 0.13,
  ntt = 3,
  gamma_ln = 3.0,
  temp0 = 300.0
  nstlim = 2000000,
  dt = 0.001,
  cut = 12.0,
  itgtmd=1,
  tgtrmsd =0 ,
  tgtmdfrc =0.01,
  tgtfitmask= ":1- 76"
  tgtrmsmask= ":1- 76"

when i run this it gives the error as follows !

(NTB /= 0 && NTP /= 0) but IFBOX == 0
 This combination is not supported

 BOX is too small: 0.000 0.000 0.000

 igb>0 is only compatible with ntb=0

 *** input error(s)

could any one suggest me where i have done mistake
thank you in advance

balaji
UOM

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