[gmx-users] Overriding atom type.

Yogesh Sharma yogesh.rma13 at gmail.com
Wed Dec 4 12:32:32 CET 2019


Thank you Dr. Alessandra

I actually generated topologies for my ligands  using charmm server

generated itp files had few overriding names, which are throwing errors
when combined.
Please have a look at the itp files pasted here.
...........................................................................................................................
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon ; sigma_14 epsilon_14
   CG2O6     6    12.0110      0.600     A    3.56359487256e-01
 2.928800e-01
    HGP1     1     1.0080      0.340     A    4.00013524445e-02
 1.924640e-01
   NG2S2     7    14.0070     -0.690     A    3.29632525712e-01
 8.368000e-01
   OG2D1     8    15.9994     -0.580     A    3.02905564168e-01
 5.020800e-01 ;   2.49451641079e-01    5.020800e-01

[ bondtypes ]
; i j func b0 Kb
  CG2O6   NG2S2     1  1.360000e-01  3.598240e+05
  CG2O6   OG2D1     1  1.230000e-01  5.439200e+05
  NG2S2    HGP1     1  1.000000e-01  4.016640e+05

[ pairtypes ]
; i j func sigma1-4 epsilon1-4
  CG2O6   OG2D1     1  3.02905564168e-01  3.83469934154e-01
   HGP1   OG2D1     1  1.44726496762e-01  3.10857403193e-01
  NG2S2   OG2D1     1  2.89542083396e-01  6.48182492821e-01
  OG2D1   OG2D1     1  2.49451641079e-01  5.02080000000e-01

[ angletypes ]
; i j k func th0 cth S0 Kub
  CG2O6   NG2S2    HGP1     5  1.2000000e+02  4.1840000e+02  0.0000000e+00
 0.0000000e+00
   HGP1   NG2S2    HGP1     5  1.2000000e+02  1.9246400e+02  0.0000000e+00
 0.0000000e+00
  NG2S2   CG2O6   NG2S2     5  1.1500000e+02  5.8576000e+02  0.0000000e+00
 0.0000000e+00
  NG2S2   CG2O6   OG2D1     5  1.2250000e+02  6.2760000e+02  2.3700000e-01
 4.1840000e+04

[ dihedraltypes ]
; i j k l func phi0 cp mult
  NG2S2   CG2O6   NG2S2    HGP1     9  1.800000e+02  6.276000e+00      2
  OG2D1   CG2O6   NG2S2    HGP1     9  1.800000e+02  5.857600e+00      2

[ dihedraltypes ]
; i j k l func q0 cq
  CG2O6   NG2S2   NG2S2   OG2D1     2  0.000000e+00  6.694400e+02
............................................................................................................................
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon ; sigma_14 epsilon_14
    HGP1     1     1.0080      0.369     A    4.00013524445e-02
 1.924640e-01
   NG2D1     7    14.0070     -0.370     A    3.29632525712e-01
 8.368000e-01
   OG2D1     8    15.9994      0.001     A    3.02905564168e-01
 5.020800e-01 ;   2.49451641079e-01    5.020800e-01

[ bondtypes ]
; i j func b0 Kb
  NG2D1    HGP1     1  1.000000e-01  3.807440e+05
  NG2D1   OG2D1     1  1.225000e-01  4.853440e+05

[ pairtypes ]
; i j func sigma1-4 epsilon1-4
   HGP1   OG2D1     1  1.44726496762e-01  3.10857403193e-01
  NG2D1   OG2D1     1  2.89542083396e-01  6.48182492821e-01
  OG2D1   OG2D1     1  2.49451641079e-01  5.02080000000e-01

[ angletypes ]
; i j k func th0 cth S0 Kub
  OG2D1   NG2D1    HGP1     5  1.1300000e+02  4.1003200e+02  0.0000000e+00
 0.0000000e+00
....................................................................................................................................
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 1.0 1.0

[ atomtypes ]
; name at.num mass charge ptype sigma epsilon ; sigma_14 epsilon_14
    HGP1     1     1.0080      0.500     A    4.00013524445e-02
 1.924640e-01
   OG311     8    15.9994     -0.500     A    3.14487247504e-01
 8.037464e-01

[ bondtypes ]
; i j func b0 Kb
  OG311    HGP1     1  9.600000e-02  4.560560e+05
  OG311   OG311     1  1.420000e-01  3.581504e+05

[ angletypes ]
; i j k func th0 cth S0 Kub
  OG311   OG311    HGP1     5  1.0150000e+02  5.0208000e+02  0.0000000e+00
 0.0000000e+00

[ dihedraltypes ]
; i j k l func phi0 cp mult
   HGP1   OG311   OG311    HGP1     9  0.000000e+00  7.531200e-01      3
..................................................................................................................................
I just combined files into my system itp file (solvated membrane protein)
Can i simulate these three molecules together?


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