Hello everyone,
I cannot load the modified residue for OLS (for O-linkages to SER), OLT
(for O-linkages to THR), and NLN (for N-linkages to ASN) into tleap
(AmberTools14). script below. When ever I try I get an error. Any other
residue is OK.
Any idea what is wrong? Or I need to load something else.
Thanks
*************************************
source leaprc.ff03.r1
source leaprc.GLYCAM_06j-1
check OLT
Checking 'OLT'....
ERROR: The unperturbed charge of the unit: -0.194000 is not integral.
WARNING: The unperturbed charge of the unit: -0.194000 is not zero.
Checking parameters for unit 'OLT'.
Checking for bond parameters.
Could not find bond parameter for: N - CX
Could not find bond parameter for: CX - H1
Could not find bond parameter for: CX - 3C
Could not find bond parameter for: CX - C
Could not find bond parameter for: 3C - H1
Could not find bond parameter for: 3C - CT
Checking for angle parameters.
Could not find angle parameter: N - CX - H1
Could not find angle parameter: N - CX - 3C
Could not find angle parameter: N - CX - C
Could not find angle parameter: H - N - CX
Could not find angle parameter: CX - 3C - H1
Could not find angle parameter: CX - 3C - CT
Could not find angle parameter: CX - C - O
Could not find angle parameter: H1 - CX - 3C
Could not find angle parameter: H1 - CX - C
Could not find angle parameter: 3C - CX - C
Could not find angle parameter: 3C - CT - HC
Could not find angle parameter: 3C - CT - HC
Could not find angle parameter: 3C - CT - HC
Could not find angle parameter: H1 - 3C - CT
There are missing parameters.
check: Errors: 1 Warnings: 1
--
Pedro
Saludos
Departamento de Física,
Facultad de Ciencias,
Universidad de Chile
Las Palmeras 3425, Ñuñoa, Santiago, Chile
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Received on Fri Mar 13 2015 - 17:30:02 PDT
