[gmx-users] Zn problem
hnam
mahnam at ibb.ut.ac.ir
Sun Dec 18 08:29:47 CET 2005
In the name of God
Hello Gromacs users
I work on adenosine deaminase (ADA). ADA has Zn in its active site and it
connect to three his and one asp. When I make
itp file by pdb2gmx , it makes two itp files ,one of them is for protein and
another is for Zn .
I combined this two itps to one itp file and defined new atom types and new
his and asp (that are connected to ZN) and also I inserted new parameters in
ffgmxbon.itp and ffgmxbn.itp and aminoaside.dat and ffgmx.rtp and ffgmx.atp
library but when I run grompp it says: fatal error :"no such molecule type
protein " and source code file :toppush.c line 1264 .Would you please tell
me everything that I must do.
Thank you very much in advance
Institute of Biochemistry and Biophysics (IBB)
Tehran University
P.O.box 1417614411
Tehran
Iran
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