[gmx-users] Phosphotyrosine

[Satyan Sharma]

Hi all,
Does anybody has the topology for phosphotyrosine.
I have tried to make my own and facing a few problems.
The oxygen (OS) connecting CZ and P is moving out of
plane of the ring. The include itp file had these
parameters. 
[ moleculetype ]
; name  nrexcl
PTR         3
[ bondtypes ]
  ; i    j funct        b0          kb 
   CB   OS     1   0.13640     376560.

[ angletypes ]
  ; i    j    k funct       th0         cth
   CB   OS    P     1   109.500     397.480
  CR6   CB   OS     1   120.000     418.400

[ dihedraltypes ]
  ; j    k funct      phi0          cp   mult
   CB   OS     1   180.000       7.113      2
[ dihedraltypes ]
  ; i    l func        q0          cq
   CB   OS    2   000.000     167.360
which are basically the same as for TYR.
Besides I am using OM for rest of three oxygens of
PO4. 
Any help.
Thanx
regards,
Satyan

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