[gmx-users] editconf

abdullah ahmed abdullah_renk_ahmed at hotmail.com
Fri Aug 13 16:55:12 CEST 2010


I'd like to ask a question about the conversion of the results of minimization to pdb format. Here is what I do: 

Apply pdb2gmx to the pdb file to convert it to .gro and .top (pdb2gmx -f  -p -o)Run editconf to define the box (editconf -d 1)run gromp and mdrun for the minimizationRun editconf to re-convert back to pdb
Unfortunately doing this seems to be adding some information into the pdb file that is not related to the atom coordinates. I think this might be trajectory data. Is there someway to remove this info? 

Thank you in advance,

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