Dear Users I am following the Umbrella Sampling tutorial by Dr. Lemkul and would like to have one of my doubts addressed :-
After using pdb2gmx on the supplied pdb file , a topology file is obtained specifying the topology files for different protein chains in .itp format.. Inside the .itp files the inclusion of a "position restraint file" is also specified as follows :- ; Include Position restraint file #ifdef POSRES #include "posre_Protein_chain_B.itp" #endif And lastly there are .itp format position restraint files for each of the protein chains. In the tutorial it is stated that : Modify topol_Protein_chain_B.itp to include the following lines (at the end of the file): #ifdef POSRES_B #include "posre_Protein_chain_B.itp" #endif My question is :- Should I modify POSRES as POSRES_B or should I keep both portions by including the new lines at the end? Thanks & Regards Agnivo Gosai Grad Student, Iowa State University. -- 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.
