Hello All I am performing Molecular dynamics simulation of protein-ligand complex using charmm36 force field in popc lipid.
I downloaded the protein ligand complex pdb file. And as mentioned in Justin A. Lemkul protein-ligand complex tutorial I have seperate ligand and protein from pdb file. My protein contain some missing residues so I have homology modeled the protein taking the same pdb file as target and templet. At the time of Building the complex step I am using the homology modelled protein. Can I add the ligand in that file as shown in tutorial: 163ASN C 1691 0.621 -0.740 -0.126 163ASN O1 1692 0.624 -0.616 -0.140 163ASN O2 1693 0.683 -0.703 -0.011 1JZ4 C4 1 2.429 -2.412 -0.007 1JZ4 C14 2 2.392 -2.470 -0.139 1JZ4 C13 3 2.246 -2.441 -0.181 1JZ4 C12 4 2.229 -2.519 -0.308 1JZ4 C11 5 2.169 -2.646 -0.295 because due to homology modeling it might be possible that the coordinates of the protein will get change?? Or I should use maxwarn option to avoid the error message of missing residues of protein pdb file and no need of homology modelling?? Please Help -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.