Dear gromacs user, I have a complex generated by docking calculation and I would perform a MD by gromacs. I have a problem with ligand atoms. In the pdb file the ligand appears as UNK and if I process this file in order to start simulation I receive this messagge error: "Residue 'UNK' not found in residue topology database" this part of file concerning ligand and it is not a residue. In order to fix this problem can I replace the UNK with another tag that is Known in topology database for a ligand??? or How can I fix this error??? Thanks in advance for answers
Simone -- Brogi Simone M.Sc. Ph.D. Department of Pharmaceutical and Applied Chemistry European Research Centre for Drug Discovery and Development University of Siena Via Aldo Moro 53100 Siena, Italy Phone:+39 0577 234366 e-mail: brog...@unisi.it simonebrogi1...@hotmail.com web: http://www.bronaldo.it http://www.natsyndrugs.org blog: http://bronaldo.spaces.live.com/ -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
