[gmx-users] pdb (CTAB) into .GRO
Adriano Santana Sanchez
adriano.santanasanchez at kaust.edu.sa
Fri Nov 3 09:49:13 CET 2017
I am a beginner with gromacs and I have already done some online tutorials.
I am now trying to create from a PDB coordinate file (a CTAB molecule) the
corresponding .GRO and .TOP files to run MD simulations.
gmx pdb2gmx -f ctab.pdb -o ctab_processed.gro -water spce
then choose FF gromos96 53a6 but get error message:
Residue 'XXX' not found in topology database
I am sure this FF has been used for this molecule before and I cannot
find this CTAB on the residue database. What can I do?
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