[gmx-users] re: .HTP FILE

Subramaniam Boopathi boopathiphd at gmail.com
Thu Jan 10 07:02:25 CET 2013

Dear All

                I  have created the pdb file for interaction of protein
with new molecules. I am able to rum the pdb file successfully  but I am
facing error in the Equillibration process. The Error shows that

                                        *atom HAQ is missing in residue NIC
8 in the pdb file You might need to add atom HAQ to the hydrogen database
of building block NIC  in the file aminoacids.hdb (see the manual)
                 likewise 14 atoms H atoms are missing in residu*e.Can
anyone help me  how to add atom in .htp file for new molecules interacting
with protein.Thanks in advance.

with regards

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