Re: [AMBER] heat further an equilibrated system from Jason Swails on 2010-01-22 (Amber Archive Jan 2010)

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 22 Jan 2010 11:58:47 -0500

Could you please copy your email over to plain text? With all of the
markup it is impossible to read your email.

Thanks!
Jason

On Fri, Jan 22, 2010 at 11:55 AM, Jayalakshmi Sridhar <jsridhar.xula.edu> wrote:
>
> <div style="font-family: 'Times New Roman'; font-size: 1 6px;">Dear Amber Users, 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: >$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 >At line 189 of file _rgroup.f< br
> _moz_dirty="" /> Fortran runtime error: End of file<br
> _moz_dirty="" /> The input is
> given below: &cntrl<br
> _moz_dirty="" /> i min = 0,<br
> _moz_dirty="" /> irest = 1, <br
> _moz_dirty="" /> ntx = 7, ntb = 1, cut = 10, ntr = 1, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 350.0, ntt = 3, gamma_ ln = 1.0, nstlim = 20000, dt
> = 0.002 ntpr = 200, ntw x =
> 200, ntwr = 2000 / Thank you for the help. Jaya. </div>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>

-- 
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Fri Jan 22 2010 - 09:00:03 PST