Dear All, I have a question about create and simulate dopc lipid virtual sites. I noticed in ffbonded.itp
[ constrainttypes ] ; this section is implemented manually from bond & angle values ; constraints for rigid CH3 groups MCH3 CT 2 0.166426 MCH3 S 2 0.193875 MCH3 MCH3 2 0.092163 ; constraints for rigid NH3 groups MNH3 CT 2 0.158254 MNH3 MNH3 2 0.080229 ; angle-derived constraints for OH and SH groups in proteins ; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C. C HO 2 0.195074 CA HO 2 0.195074 CT HO 2 0.194132 CT HS 2 0.235935 However, there is no MCH3 N constraint types, how can I get this value? Meanwhile, Is there a website or scripts to generate the dopc virtual sites bonded itp instead of do it manually? Many thanks in advance, -- Song KE PhD Candidate Mailto:song...@univie.ac.at Molecular Modeling Lab Department of Pharmacology and Toxicology University of Vienna Althanstrasse 14 (UZA 2) A-1090 Vienna, Austria -- 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
