On 5/17/12 5:12 AM, priya thiyagarajan wrote:
hello sir,
thanks for your kind reply..
while setting new parameters for metal ion NI2+
i edited my ions.itp by including the following lines..
[ moleculetype ]
; molname nrexcl
NI 1
[ atoms ]
; id at type res nr residu name at name cg nr charge mass
1 NI2+ 1 NI NI 1 2 57.9339
also edited .rtp file by including the following lines
[ NI ]
[ atoms ]
NI NI2+ 2.00000 0
[ bonds ]
[ angles ]
; ai aj ak gromos type
[ impropers ]
; ai aj ak al gromos type
[ dihedrals ]
; ai aj ak al gromos type
but still i am getting the error
Fatal error:
Atomtype NI2+ not found
can you tell me how to solve this error..
Parameters for all atom types must be listed in ffnonbonded.itp, and
atomtypes.atp if you're having pdb2gmx build the topology (which is also where
the .rtp entry comes into play).
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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