[gmx-users] Sorting pdb file.
David van der Spoel
spoel at xray.bmc.uu.se
Wed Aug 30 00:15:59 CEST 2006
Sheeja vasudevan wrote:
> I have a pbd file (6240 atoms) which i want to use to make toplogy
> file. However the atoms are not in sequence, that is, atom 1 in the file
> is bonded to atoms 2499,345 ,1935 and 370 and so on.. I want to number
> them according to their bonding. Is there some program available to do
you don't say what's in the file!
you could try x2top but it supports only a very small subset of chemistry.
> Thank you for the help!
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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