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
ÔÚ2010-04-09 00:44:24£¬"Bill Ross" <ross.cgl.ucsf.edu> дµÀ£º
>> 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
