On Wed, Jul 24, 2019 at 5:26 AM Plácido Manuel Arenas Fernández < [email protected]> wrote:
> Good morning, > > > I am starting with CG in Gromacs using Votca, is it possible to use > Charmm36-forcefield instead of OPLSA? > > I have created a system of 8 asphaltenes in heptane, I have already run it > in atomistic without any problem. Now I have created .xml files of heptane > and Asphaltene, I have run the code > csg_map --top topol.tpr --trj confout.gro --cg "heptane.xml;a08.xml" --out > conf_cg.gro for mapping but I recieve as error: molecule 1:a08:C does not > exist, I don't understand why because I have already declarated a08 in > topology and everywhere. Maybe I am not doing well different steps for > coarse grain, could anyone explain me? > I guess the atom is named different in the gromacs topology. You can run "csg_dump --top topol.tpr" to see the list of atoms VOTCA reads from the topology file. Christoph > > Kind regards > Plácido > > > > > > > *Plácido Manuel Arenas Fernández* > > Universidad Rey Juan Carlos > > Campus de Móstoles (Madrid), España > > Teléfono: 91 488 85 16 > > [email protected] <[email protected]> | www.urjc.es | > @URJC | > > > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/AM0PR02MB3716322B954E07BB03D14FBE94C60%40AM0PR02MB3716.eurprd02.prod.outlook.com > <https://groups.google.com/d/msgid/votca/AM0PR02MB3716322B954E07BB03D14FBE94C60%40AM0PR02MB3716.eurprd02.prod.outlook.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e6J6kAe3Ln%2Bq%2BXYc8WswTNk0ksLA_isT8NfJHZ70%3DHRow%40mail.gmail.com.
