[gmx-users] HEME topology

[Anik Sen]

Dear nirmal,
                      try prodrg server for generating the topology file for the said pdb file. Here is the link. http://davapc1.bioch.dundee.ac.uk/prodrg/

________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Nirmal Prasad [nimmynirmal at gmail.com]
Sent: Wednesday, January 11, 2012 9:45 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] HEME topology

Hello,

Can any one send topology for Heme group..My work is stuckeup

here are the PDB parameters for HEME

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HETATM 3851 FE   HEM   482       4.876  25.216  23.893  1.00  0.00
HETATM 3852  CHA HEM   482       5.264  25.759  20.480  1.00  0.00
HETATM 3853  CHB HEM   482       8.132  24.660  24.172  1.00  0.00
HETATM 3854  CHC HEM   482       4.480  24.399  27.195  1.00  0.00
HETATM 3855  CHD HEM   482       1.700  25.148  23.458  1.00  0.00
HETATM 3856  NA  HEM   482       6.466  25.218  22.555  1.00  0.00
HETATM 3857  C1A HEM   482       6.439  25.484  21.193  1.00  0.00
HETATM 3858  C2A HEM   482       7.778  25.464  20.681  1.00  0.00
HETATM 3859  C3A HEM   482       8.610  25.197  21.767  1.00  0.00
HETATM 3860  C4A HEM   482       7.741  25.081  22.906  1.00  0.00
HETATM 3861  CMA HEM   482      10.215  25.091  21.758  1.00  0.00
HETATM 3862  CAA HEM   482       8.230  25.628  19.242  1.00  0.00
HETATM 3863  CBA HEM   482       8.574  27.061  18.804  1.00  0.00
HETATM 3864  CGA HEM   482       9.117  27.044  17.359  1.00  0.00
HETATM 3865  O1A HEM   482       9.982  27.831  17.013  1.00  0.00
HETATM 3866  O2A HEM   482       8.739  26.229  16.541  1.00  0.00
HETATM 3867  NB  HEM   482       6.104  24.497  25.449  1.00  0.00
HETATM 3868  C1B HEM   482       7.444  24.359  25.345  1.00  0.00
HETATM 3869  C2B HEM   482       8.044  24.034  26.598  1.00  0.00
HETATM 3870  C3B HEM   482       6.961  23.930  27.496  1.00  0.00
HETATM 3871  C4B HEM   482       5.778  24.182  26.693  1.00  0.00
HETATM 3872  CMB HEM   482       9.563  23.973  26.877  1.00  0.00
HETATM 3873  CAB HEM   482       6.964  23.552  28.851  1.00  0.00
HETATM 3874  CBB HEM   482       8.069  23.513  29.865  1.00  0.00
HETATM 3875  NC  HEM   482       3.315  24.748  25.179  1.00  0.00
HETATM 3876  C1C HEM   482       3.331  24.678  26.492  1.00  0.00
HETATM 3877  C2C HEM   482       2.053  24.644  27.006  1.00  0.00
HETATM 3878  C3C HEM   482       1.187  24.668  25.881  1.00  0.00
HETATM 3879  C4C HEM   482       2.053  24.742  24.763  1.00  0.00
HETATM 3880  CMC HEM   482       1.716  24.541  28.529  1.00  0.00
HETATM 3881  CAC HEM   482      -0.191  24.700  25.725  1.00  0.00
HETATM 3882  CBC HEM   482      -1.163  24.945  26.680  1.00  0.00
HETATM 3883  ND  HEM   482       3.655  25.286  22.181  1.00  0.00
HETATM 3884  C1D HEM   482       2.373  25.199  22.282  1.00  0.00
HETATM 3885  C2D HEM   482       1.768  25.396  21.008  1.00  0.00
HETATM 3886  C3D HEM   482       2.780  25.600  20.124  1.00  0.00
HETATM 3887  C4D HEM   482       3.958  25.545  20.924  1.00  0.00
HETATM 3888  CMD HEM   482       0.252  25.372  20.693  1.00  0.00
HETATM 3889  CAD HEM   482       2.755  25.897  18.597  1.00  0.00
HETATM 3890  CBD HEM   482       2.710  27.455  18.272  1.00  0.00
HETATM 3891  CGD HEM   482       2.759  27.846  16.738  1.00  0.00
HETATM 3892  O1D HEM   482       2.411  29.018  16.323  1.00  0.00
HETATM 3893  O2D HEM   482       3.210  26.948  15.911  1.00  0.00
TER    3894      HEM   482

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thanks in advance

nirmal
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