Sorry, I just missuderstanding the trapezoidal rule, Gauss-Legendre integration and simpson's rule. Now my problems have solved. <br/>Thanks for your reply!<br/> <br/>Huang Jinfeng
At 2015-06-02 21:18:43, "Hannes Loeffler" <Hannes.Loeffler.stfc.ac.uk> wrote:
>On Tue, 2 Jun 2015 21:03:27 +0800
>Jinfeng Huang <wwsshhjjff00.163.com> wrote:
>
>> Thanks for your reply! But I still puzzled whether the trapzoidal
>> rule and the Simpson's rule share the same Gaussian integration. I
>> have performed a TI MD with the trapzoidal rule, and now I want to
>> calcu the free energy using simpson rule, should I need to do another
>> TI MD with different lamda?
>
>Now I am confused. What version are you using? Modern versions of
>sander and pmemd give you the gradients in the mdout and mden files.
>The user extracts them from either and plugs them into any
>program/code/algorithm they wish to.
>
>
>Cheers,
>Hannes.
>
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Received on Tue Jun 02 2015 - 07:30:03 PDT
