[gmx-users] Cys-Cys bonding

[alex rayevsky]

Dear Users and masters!

I know that gromacs can prepare the topology with covalent bonding of
cys-cys bridges in the individual chain on fly. However, when two different
chains are connected with such bonds and the intital geometry is
satisfactory (distance, angle) It doesn't work. It was done with a charmm36
force field. I used a -ss key and renamed CYS to CYN to be sure that
everything was taken into account. Despite the SS atontype marking for SG
atoms in topology - nothing have changed.. this bond doesn't exist in MD....

Thank You in advance!


*Nemo me impune lacessit*