On Tue, Apr 9, 2013 at 12:21 PM, luanadelore...@libero.it < luanadelore...@libero.it> wrote:
> > Hi > I'm a new user of Gromacs and I want to construct a linear chain of > polytetrafluoroethylene using the force field oplsaa. > I created a work directory and I modified the rtp files by introducing 3 > new residues corresponding to my starter of chain (TFEa), my internal > residue (TFEi), and my terminal residue (TFEb)(following the same procedure > descirbed by Justin for Polyethylene) I add these new three residue to the > residuetypes.dat as Other. > When I run pdb2gmx with the -ff option (for using my modified force field) > the message of error is the following: > Could not find force field '/home/user01/work/oplsaa.ff/' in current > directory, install tree or GMXDATA path. > If I use pdb2gmx without using the command -ff the error is always the > same: > Fatal error: > Residue 'TFEa' not found in residue topology database > How can I solve this problem? Could someone help me? > It would be helpful to see your exact command, because my suspicion is you're invoking pdb2gmx incorrectly (it looks like you're specifying a path, rather than just a base force field name). The modified .ff directory needs to be either in $GMXLIB or in the working directory. If you omit -ff altogether, pdb2gmx will detect it automatically and allow you to interactively choose it. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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