Thanks, my frcmod file is like
remark goes here
MASS
BOND
ANGLE
s -c2-c1 80.926 119.220 Calculated with empirical approach
n3-c2-c1 72.822 117.620 Calculated with empirical approach
c3-c1-ha 0.000 0.000 ATTN, need revision
ha-c1-ha 0.000 0.000 ATTN, need revision
DIHE
IMPROPER
c1-ha-c2-ha 1.1 180.0 2.0 Using default
value
c1-c2-c2-n3 1.1 180.0 2.0 Using default
value
c1-c2-c2-s 1.1 180.0 2.0 Using default
value
NONBON
On Mon, Nov 19, 2018 at 6:50 PM David A Case <david.case.rutgers.edu> wrote:
> On Mon, Nov 19, 2018, shivangi agarwal wrote:
> >
> >While generating ligand parameters, I am facing some angle parameters
> >errors, I used the following commands
> >
> >* parmchk -i 2888695.mol2 -f mol2 -o 2888695.frcmod*
>
> Examine this frcmod file with a text editor to see what its contents are.
>
> Also, you should upgrade to the current version of AmberTools18: the
> "parmchk" command has been removed some time ago (in favor of parmchk2).
>
> >*> LIG = loadmol2 2888695.mol2*
> >Loading Mol2 file: ./2888695.mol2
> >Reading MOLECULE named LIG
>
> >*> loadamberparams 2888695.frcmod*
>
> >Could not find angle parameter: c1 - s - c2
> >Could not find angle parameter: c2 - c1 - ha
> >Could not find angle parameter: c2 - c1 - ha
> >Could not find angle parameter: n1 - c1 - s
> >Building proper torsion parameters.
> > ** No torsion terms for c1-s-c2-c2
> > ** No torsion terms for c1-s-c2-c1
> > ** No torsion terms for c1-c1-s-c2
> > ** No torsion terms for c2-c1-n1-c1
> > ** No torsion terms for c1-n1-c1-c1
> > ** No torsion terms for c1-c1-n1-c1
> > ** No torsion terms for s-c1-n1-c1
> > ** No torsion terms for n1-c1-s-c2
>
> First thing to do is to see if these parameters are in the frcmod file.
>
> ....dac
>
>
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Received on Mon Nov 19 2018 - 07:00:03 PST
