[gmx-users] pdb2gmx cannot generate the right residue and atom numbers
WH
signoreguidami at 163.com
Tue Aug 5 06:25:10 CEST 2014
Dear Gromacs users,
I want to use Gromacs to process a system with more than 80000 water moelcules. However, when use pdb2gmx to deal the the pdb file, the out put .gro file has the form like this:
3409HOH HW234995 -5.617 -6.883 -8.771
3409HOH OW34996 -6.108 -6.959 -7.760
3409HOH HW134997 -6.107 -6.973 -7.855
3409HOH HW234998 -6.199 -6.971 -7.735
3409HOH OW34999 -4.964 -8.455 -9.110
3409HOH HW135000 -5.054 -8.441 -9.081
3409HOH HW235001 -4.939 -8.372 -9.150
3409HOH OW35002 -6.157 -7.576 -8.913
3409HOH HW135003 -6.187 -7.499 -8.962
Only 4 digits will be used for the residue number and 5 for the atom number. Thus, the actual residue number and atom number cannot be written correctly and lead to failure for the MD simulation.
Does anyone know how to fix this problem? I really appreciate it.
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