To whom it may concern,
I'm parametrizing a protein containing Zn2+ ions and pTYR (pTyr is parametrized in ff19SB as PTR) using amber22 with ff19SB and OPC water model.?
When I add the 12-6-4 Lennard-Jonnes potential for Zn2+ to the protein with canonical tyrosine parmed works OK.
If I substitute the canonical TYR with PTR (phosphorylated tyr), I can still obtain the parameters and the restart file,
however, when adding the 12-6-4 Lennard-Jonnes potential for Zn2+ to the parameter file of the complex, parmed gives to me the following error:
#################
Loaded Amber topology file com.wat.leap.prm7
['parmedOPC.1264.in']
Reading actions from parmedOPC.1264.in
Loading restart file com.wat.leap.rst7
Files are overwritable
Adding Lennard-Jones C-coefficient for 12-6-4 potential. Polarizabilities read from [/hits/fast/mcm/app/amber/cascade/amber22/dat/leap/parm/lj_1264_pol.dat]. Using default C4 parameters for water model [OPC].
***********************************************************
The selected metal ion is Zn
Action add12_6_4 failed
LJ12_6_4Error: Could not find parameters for ATOM_TYPE CG
##################
What should I do? Any advise is a great help to me.
?
Thanks for the help,
Giulia
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Received on Fri Mar 17 2023 - 05:00:03 PDT
