Hello Ross,
It works with nstlim = 100000 and position constraint 10.0.
But I found the carbon atoms are moving a lot(I didn't make bonds
between the residues which have 2 carbon atoms because leap generates
weird bonds longer than about 5~10 A) and I gave 10->5000 and NaN
error was coming out again.
Do you think this structure setup is wrong?
Thank you.
Bongkeun Kim
Quoting Bill Ross <ross.cgl.ucsf.EDU>:
>> &cntrl
>> imin = 0,
>> irest = 0,
>> ntx = 1,
>> ntb = 1,
>> cut = 10.0,
>> ntr = 1,
>> ntc = 2,
>> ntf = 2,
>> tempi = 0.0,
>> temp0 = 300.0,
>> ntt = 3,
>> gamma_ln = 1.0,
>> nstlim = 10000, dt = 0.002
>> ntpr = 50, ntwx = 100, ntwr = 1000
>> /
>> Hold the graphite fixed
>> 10.0
>> RES 1 120
>> END
>> END
>
> You are warming the waters rapidly from 0 to 300K - you could
> try warming slower.
>
> Bill
>
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Received on Wed Oct 20 2010 - 11:00:04 PDT
