Dear Daniel,
Thanks for your suggestion! But i still have some puzzle.If i set the
variables as below:
&wt TYPE='TEMP0', istep1=0, istep2=50000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
Does it mean that temperature is 0.1K at step1 and then it will change
averagely and continuously for 50000 times to get the final temp of 300K?
Thanks in advance!
Daniel Sindhikara <sindhikara.gmail.com> at Sat, 11 Sep 2010 18:12:21 wrote:
>I suggest using the nmropt option. See, for example, section 6.11.1 of the
>AMBER11 manual.
>Essentially you can do simulated annealing but in reverse. You can control
>the heating with the annealing schedule.
>--Dan
>
>On Sat, Sep 11, 2010 at 5:59 PM, xqkong <xqkong.mail.shcnc.ac.cn> wrote:
>
>> Dear amber users,
>> I have a questions about how to control the speed of heating.I have a
>> large system about 900 amino acids.In order to avoid large oscillations in
>> energy and trajectory,i want to control the speed of heating (from 0k to
>> 300K),but i don't know whether i should adjust the gamma_ln or use other
>> method to control.Any suggestion will be much appreciated!
>> Thanks in advance!
>>
>> Best regards,
>>
>> Xiangqian Kong
>>
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>>
>
>
>
>--
>Dr. Daniel J. Sindhikara
>Institute for Molecular Science
>E-mail: sindhikara.gmail.com
>Website: http://sites.google.com/site/dansindhikara/
>--
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>
Best regards,
Xiangqian Kong
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Received on Sat Sep 11 2010 - 04:00:02 PDT
