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? Kind regards Plácido [cid:971d490d-ca44-4bb9-9502-454fcdc0b193] Plácido Manuel Arenas Fernández Universidad Rey Juan Carlos Campus de Móstoles (Madrid), España Teléfono: 91 488 85 16 [email protected]<mailto:[email protected]> | www.urjc.es<http://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.
