[gmx-users] Error : Atomtype not found

[protim chakraborti]

Hello Folks,

I am trying to run simulation of a metalloprotein, trying to find the
interaction of metal ion with protein. I am using *"The Charmm27 force
field and the tip3p water model".* I successfully ran the pdb2gmx and
generated the resulting files. I am getting stuck when I run "grompp". The
fatal error which comes is "Fatal error:Atomtype CU not found".
I would also like to mention I made some changes at the rtp and itp entries
pertaining to the force field. The last few lines of the pdb file is as
follows.

ATOM  11157  H   SER   752      -8.480   5.697   6.617
1.00480.00
ATOM  11158  HG  SER   752     -10.013   3.169   9.799
1.00720.00
ATOM  11159  HA  SER   752      -9.762   2.997   6.918
1.00480.00
ATOM  11160 1HB  SER   752      -7.791   2.674   8.104
1.00720.00
ATOM  11161 2HB  SER   752      -8.075   4.148   9.057
1.00720.00
ATOM  11162 CU   CU    753      -3.345 -16.535   5.962  1.63 26.17
END
.....

Regards

Pratim


-- 
Pratim Chakraborti
+919831004707