Hi all, I have detected that preference in reading forcefield files in Gromacs 4.5 has probably been changed from Gromacs 4.0.x and older. In older gromacs, when there was forcefield with modification present in my working directory, then it was read preferentially, but now it seems that forcefield is primarily read from /share/top directory - Am I right?
In 4.5.2 I have tried to have modified gromos53a6.ff in my working directory, but the modification was not used by gromacs. The only way around was to rename the files in any of these manners: 1) directory to gromos53a6b.ff and forcefield.itp therein to have include gromos53a6b.ff/ffnonbonded.itp and gromos53a6b.ff/ffbonded.itp and point md.top to gromos53a6b.ff/forcefield.itp or 2) simply copy all files from ff directory to root and mention them in md.top (forcefield.itp has to be changed afterwards) However both of these modifications are rather messy. -- Zdraví skoro zdravý Karel "Krápník" Berka **************************************************************** RNDr. Karel Berka, Ph.D. Palacký University in Olomouc Faculty of Science Department of Physical Chemistry tř. 17. listopadu 1192/12 771 46 Olomouc tel: +420-585634769 fax: +420-585634769 e-mail: karel.be...@upol.cz ****************************************************************
-- 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
