Dear user. I have a problem. I have to simulate a box of 100 molecules of polyvinylidene fluoride (PVDF) and 1436 molecules of the solvent ATBC. At first I built the single chain of PVDf and a single molecules of ATBC, and I was able to construct topology using opls force-field. The command that I used is gmx x2top. When I create the complete box with a total amount of 95320 atoms, an error occurs saying to me that it's possible recognize only 1800 atoms of 95320. This is strange, because the two molecules are written in the topology file each one, but not together in the box. What is the problem? Is there some bug with my version of gromacs (5.1.4)?
I wait for your answer Maria Luisa Maria Luisa Perrotta Ph.D Student, CNR-ITM via P.Bucci, 87036 Rende (Cs) Italy email: ml.perro...@itm.cnr.it -- 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.
