Re:Re: Re: Re: [AMBER] Traceback: not available, complile with -ftrace = frame

From: Yunfen Wang <wangfen041237.163.com>
Date: Fri, 9 Apr 2010 09:35:20 +0800 (CST)

Hello,
This my input file :
                                
 1ns MD
 &cntrl
  imin = 0, irest = 1, ntx = 7,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 0.5,
  iwrap = 1
  cut = 10, ntr = 0,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  tautp = 0.10000,ntt = 1,
  nstlim = 2000000, dt = 0.0005,
  ntpr = 500, ntwx = 500, ntwr = 500
 /
I am doing MD simulation for Protein in different solvents to research solvation effect . Before this i have done minmization and heating for the system .

I donn't know what is wrong ? Thank you for help .

wang


 


2010-04-09 00:44:24"Bill Ross" <ross.cgl.ucsf.edu> д
>> And also , I have used ''iwrap'' in my input file
>
>Better to paste in the mdin file so we can see it all.
>
>Bill
>
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Received on Thu Apr 08 2010 - 19:00:03 PDT
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