[gmx-users] how to creat ligand topology to minimize in vacuo in the absence of the protein
farial.tavakoli at ymail.com
Sun Jul 9 16:31:38 CEST 2017
Dear gmx-usersI need to create a topology for my designed drug as a ligand to minimize it in the vacuo in the absence of the protein. But I dont know how can i convert the DRG.itp file which I obtained from PRODRG site to a .top file . I searched in the Google and found " Re: minimizing ligand only "but couldnt find a clear explanation for that.Could anyone advice me to fix this problem? sorry if the request seems to be trivial. but i really cant understand what to do.
Thanks in advance
More information about the gromacs.org_gmx-users