Hi, I am trying to simulate alanine dipeptide with the CHARMM27 force field I have downloaded the ALAD file provided here:
http://www.charmm-gui.org/?doc=archive&lib=csml And the run pdb2gmx, solvation, minimization and nvt equilibration Everything worked fine, but when I want to use g_rama to extract the dihedral angle pairs, none are found. how and where do I need to add the information manually so that the dihedral phi and psi pair around 5 7 9 15 and 7 9 15 17 is found? Adding the following line to the topology file did not solve the problem: [ dihedrals] 5 7 9 15 1 7 9 15 17 1 Any help would be greatly appreciated! Best, AntoniaThis message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please send it back to me, and immediately delete it. Please do not use, copy or disclose the information contained in this message or in any attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. This message has been checked for viruses but the contents of an attachment may still contain software viruses which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation. -- 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
