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Adding a molecule in AMBER

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I'm new to computational chemistry. I want to model the enzyme EGFR and a small molecule Lapatinib. I got a .pdb file of EGFR at the Alphafold website, and got a .sdf file of Lapatinib at the pdb site.

The name of the files are: egfr.pdb and fmm.sdf

I followed the steps in the tutorial of AmberTools. These are my commands:

$ antechamber -i fmm.sdf -fi sdf -o fmm.mol2 -fo mol2 -c bcc -s 2$ parmchk2 -i fmm.mol2 -f mol2 -o fmm.frcmod$ tleap -f oldff/leaprc.ff99SB> source leaprc.gaff> FMM = loadmol2 fmm.mol2> check FMM> loadamberparams fmm.frcmod> saveoff FMM fmm.lib> saveamberparm FMM fmm.prmtop fmm.rst7> loadamberparams fmm.frcmod> loadoff fmm.lib> complex = loadpdb egfr.pdb> saveamberparm complex EGFR_fmm.prmtop EGFR_fmm.rst7> savepdb complex EGFR_fmm.pdb> quit$ vmd EGFR_fmm.pdb

So, the problem is: I can't see the molecule Lapatinib in the final file.I downloaded the final file in the tutorial and compared it with mine.

Differences(and problems):

  1. In the tutorial file, there was two 'TER' lines, but in my file, there is only one. I think that this means Lapatinib was not added to the file.

  2. Lapatinib contains Fluorine, but the final file does not.

  3. At the tutorial file, I noticed that between the first 'TER' and the second 'TER', there is a short block, noted as 'EFZ', which seems to represent the molecule in the tutorial.

TERATOM   4010  CL  EFZ   244      -4.685 -32.725  25.222  1.00  0.00ATOM   4011  F1  EFZ   244      -0.755 -36.632  25.697  1.00  0.00ATOM   4012  F2  EFZ   244       1.078 -37.043  24.672  1.00  0.00ATOM   4013  F3  EFZ   244      -0.784 -37.177  23.626  1.00  0.00ATOM   4014  O1  EFZ   244       1.524 -34.934  20.910  1.00  0.00ATOM   4015  O2  EFZ   244       0.989 -34.880  23.058  1.00  0.00ATOM   4016  N   EFZ   244      -0.681 -34.971  21.434  1.00  0.00ATOM   4017  C1  EFZ   244      -1.662 -34.414  22.313  1.00  0.00ATOM   4018  C2  EFZ   244      -2.915 -33.947  21.843  1.00  0.00ATOM   4019  C3  EFZ   244      -3.838 -33.423  22.771  1.00  0.00ATOM   4020  C4  EFZ   244      -3.533 -33.373  24.119  1.00  0.00ATOM   4021  C5  EFZ   244      -2.310 -33.829  24.593  1.00  0.00ATOM   4022  C6  EFZ   244      -1.386 -34.378  23.681  1.00  0.00ATOM   4023  C7  EFZ   244      -0.002 -34.957  24.144  1.00  0.00ATOM   4024  C8  EFZ   244       0.552 -34.236  25.315  1.00  0.00ATOM   4025  C9  EFZ   244       0.985 -33.657  26.241  1.00  0.00ATOM   4026  C10 EFZ   244       1.605 -32.802  27.586  1.00  0.00ATOM   4027  C11 EFZ   244       2.808 -33.083  27.639  1.00  0.00ATOM   4028  C12 EFZ   244       2.404 -31.980  27.123  1.00  0.00ATOM   4029  C13 EFZ   244      -0.121 -36.472  24.539  1.00  0.00ATOM   4030  C14 EFZ   244       0.665 -34.932  21.725  1.00  0.00ATOM   4031 2H12 EFZ   244       2.472 -31.798  26.040  1.00  0.00ATOM   4032 1H12 EFZ   244       1.958 -31.081  27.573  1.00  0.00ATOM   4033 2H11 EFZ   244       3.349 -33.100  28.596  1.00  0.00ATOM   4034 1H11 EFZ   244       2.724 -34.125  27.299  1.00  0.00ATOM   4035 1H10 EFZ   244       0.782 -32.761  28.316  1.00  0.00ATOM   4036  HN  EFZ   244      -0.986 -35.375  20.572  1.00  0.00ATOM   4037  H5  EFZ   244      -2.056 -33.744  25.660  1.00  0.00ATOM   4038  H3  EFZ   244      -4.809 -33.046  22.418  1.00  0.00ATOM   4039  H2  EFZ   244      -3.164 -33.992  20.773  1.00  0.00TEREND

This is the part that I mentioned above, and I can't see this part in my file.

So what have I done wrong, and how can I fix this problem?


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