Hello,
I'm trying to to simulate acetate and guanidinium in AMBER using the AMOEBA force field. My system contains some Cl- counterions. When I attempted to use tinker_to_amber to generate topology files, I got the following output:
frcfieldfile =
../amoeba09_mp2_aug-cc-pVTZ.prm
found a-axis = 57.0000000000000
found b-axis = 57.0000000000000
found c-axis = 57.0000000000000
num_xyz_atoms = 18288
numres = 5692
num_atoms = 18288
vdw: num_vdw_types = 9
num_bonds = 12596
num_urey_bradley = 5492
num_tot_angles = 8510
num regular, trigonal angles = 8504 6
num_out_of_plane_bends = 6
numtor = 3612
num1,num_torsions = 3612 4736
no success finding Stretch-Torsions
no success finding Pi-Orbital Torsions
num_stretch_bends = 1510
no success finding Torsion-Torsions
num_molecules = 5692
num_multipoles = 18288
unknown frame type: ftype = None
The associated .prmtop and .inpcrd files were empty. After inspecting the .analout file, I discovered that all of the Cl- counterions all have the following multipole parameters:
(Atom #) (Atom #) 0 0 None -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
where "None" designates the type of local reference frame. This seems appropriate within the AMOEBA framework, but tinker_to_amber doesn't appear to like it. How can I work around this?
Thanks for your help!
Kind regards,
Lewis Baker
University of Pittsburgh
Chong Group, Department of Chemistry
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Received on Thu Jun 11 2015 - 11:00:03 PDT
