CCL: Heating Locally in MD

["Mgr. Lubos Vrbka" <lubos.vrbka#%#uochb.cas.cz>]

 Sent to CCL by: "Mgr. Lubos Vrbka" [lubos.vrbka- -uochb.cas.cz]
 hi,
> I am novice user here and would like to do some
>  molecular dynamics calculation of an enzyme, with special requirement that only
>  heating a part of the protein and freeze the rest. i.e., after minimizing and
>  equilibrating the whole protein at 10K, only thermalize the active site of the
>  enzyme to 300K.
>  
>  I am wondering which MD package could that. If possible, I prefer to
>  free software such as TINKER.
>  
i think gromacs should be able to do that... and it is for
 free (GPL,
 iirc) as well.
 regards,
 lubos
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 Mgr. Lubos Vrbka
 Center for Biomolecules and Complex Molecular Systems
 Institute of Organic Chemistry and Biochemistry
 Academy of Sciences of the Czech Republic
 Prague, Czech Republic
 http://www.molecular.cz/~vrbka
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