Thank you for your kindly reply and suggestion !
Sun
At 2014-02-19 21:36:57,"Jason Swails" <jason.swails.gmail.com> wrote:
>On Wed, 2014-02-19 at 21:14 +0800, Sun wrote:
>> Dear all.
>> I have compiled AmberTools13 successfully and want to use the MTK++
>> package shipped with AT13 to perform conformational search on a drug
>> like molecule. The documentation of MTK++ says that systematic
>> conformational search can be performed by using MTK++, but the
>> executable programs of MTK++ generated after compilation don NOT
>> include such a utility using for conformation search.
>
>This is correct -- no such program is included with MTK++.
>
>> So is the MTK++ can be used for comformational search on drug like
>> molecules ?
>
>MTK++ is not a 'program' in the traditional sense of the word. It is a
>C++ library that defines an API useful for certain tasks in the field of
>molecular modeling and bioinformatics. I believe there are functions
>within the library exposed via the API that can be used for
>conformational searching, but you must learn the API well enough to
>write your own program to do so.
>
>If you are experienced using third-party APIs and are an experienced C++
>programmer, MTK++ can be a significant time saver. Otherwise, you will
>probably spend a lot of time learning what it means to use a third-party
>API as well as program in C++ if you choose to use it (both experiences
>will serve you well, IMO).
>
>A warning here: based solely on Amber mailing list traffic, questions
>about MTK++ are asked infrequently (and almost all of them have been
>about the MCPB program bundled with MTK++). They are answered by
>experts even less frequently (in fact, I don't know of anybody that
>still responds frequently to questions here that has ever tried to use
>MTK++). Ergo, if you choose to use MTK++ it is possible you won't get
>much help here about it.
>
>HTH,
>Jason
>
>--
>Jason M. Swails
>BioMaPS,
>Rutgers University
>Postdoctoral Researcher
>
>
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Received on Wed Feb 19 2014 - 06:00:04 PST
