[AMBER] heat further an equilibrated system

From: Jayalakshmi Sridhar <jsridhar.xula.edu>
Date: Fri, 22 Jan 2010 10:55:47 -0600

   <div style="font-family: 'Times New Roman'; font-size: 1 6px;">Dear Amber Users,<br _moz_dirty="" />I have = a
   protein which I initially heated to 300K and equilibrated  for 4 ns. Now I wish to heat the system further to 325 K. I am using the final = 4ns
   equilibrated system as starting point. I am getting the following error:<br _moz_dirty="" /><br _moz_dirty="" /><br _moz_dirty="" />&gt;$AMBERHOME/exe/sander -O= -i
   2a6_md16.in -p 2a6.prmtop -c 2a6_md15.rst -r 2a6_md16.= rst -o
   2a6_md16.out -x 2a6_md16.mdcrd -ref 2a6_md15.rst<br _moz_dirty="" />&gt;At line 189 of file _rgroup.f<= br
   _moz_dirty="" /> Fortran runtime error: End of file<br
   _moz_dirty="" /><= br _moz_dirty="" />The input is
   given below:<br _moz_= dirty="" />&amp;cntrl<br
   _moz_dirty="" />  i= min   = 0,<br
   _moz_dirty="" />  irest  = 1,= <br
   _moz_dirty="" />  ntx    = 7,<br _moz_ dirty="" />  ntb    = 1,<br _moz_dirty="" />  cut    = 10,<br _moz_dirty="" />  ntr     = 1,<br _moz_dirty="" />  ntc    = 2,<br _moz_dirty="" />  ntf    = 2,<br _ moz_dirty="" />  tempi  = 300.0,<br _moz_dirty ="" />  temp0  = 350.0,<br _moz_dirty="" / >  ntt    = 3,<br _moz_dirty="" />  gamma_ ln = 1.0,<br _moz_dirty="" />  nstlim = 20000,= dt
   = 0.002<br _moz_dirty="" />  ntpr = 200, ntw= x =
   200, ntwr = 2000<br _moz_dirty="" /> /<br _ moz_dirty="" /><br _moz_dirty="" />Thank you for the help.<br _moz_dirty="" />Jaya.<br _moz_dirt y="" /> <br /></div>


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Received on Fri Jan 22 2010 - 09:00:02 PST
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