[gmx-users] protein topology file with some substitutions by other founction groups

[huifang liu]

Hello gmx-users,

I want to run a system which contains about 200 amino acids. But i met some
problems with the topology file of this protein. Beacuse groups of some
residues are expected to be substituted by some other groups. For example,
the hydrogen atome of SH group in Cys is expected to be substituted by -SH
group to form a disulphur bond. So, Is there any one who can teach me how to
get a topology file of a protein like this?

Thank you in advance.

Best

Huifang

-- 
Huifang Liu (Ph.D. Student)
School of Pharmacy
Fudan University

No.826 Zhang Heng Rd.  Shanghai, China, 200032
Tel: (86-21)51980010 (O)    Cell phone: +86-13764669357
E-mail: huifangliu1985 at gmail.com    Fax: (86-21)51980010
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