[AMBER] unfolding molecule after heating

From: Annika Wittenbecher <annika.wittenbecher.gmail.com>
Date: Fri, 8 Aug 2014 09:44:51 +0530

Dear amber users,

I have a problem with my molecule. It's unfolding a lot after 6 stages of
heating to 300K.

Here the input file of Stage 6:

Stage 6 heating of ArsM 250 to
300K
 &cntrl

  imin=0, irest=1,
ntx=5,
  nstlim=10000,
dt=0.0005,
  ntc=2,
ntf=2,
  ntt=1,
tautp=1.0,
  tempi=250.0,
temp0=300.0,
  ntpr=50, ntwx=50,
ntxo=2,iwrap=0
  ntb=0,
igb=8,

cut=999.0,rgbmax=999.

 /

Is there anything you can suggest?
Thank you for your help.

Regards,
Annika
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Received on Thu Aug 07 2014 - 21:30:03 PDT
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