@ Justin Dear Justin, Thank you very much for the website. I tried to generate my topology from the website. After many problems in my input file, it finally generated the .str file with no error/warnings found but unfortunately some penalties were not good at all (> 50 and between 10 and 50)! How can I fix the file? 'https://cgenff.paramchem.org/initguess/#20160513/THF_zinc_4228237.str' Thank you very much for your help. Zeineb. -- 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.
- [gmx-users] Generating topology for a HEM protein with CHA... zeineb SI CHAIB
- Re: [gmx-users] Generating topology for a HEM protein... Justin Lemkul
- Re: [gmx-users] Generating topology for a HEM protein... zeineb SI CHAIB
- [gmx-users] Re. Generating topology for Tetrahydr... zeineb SI CHAIB
- Re: [gmx-users] Re. Generating topology for T... Justin Lemkul
- Re: [gmx-users] Generating topology for Tetra... zeineb SI CHAIB
- [gmx-users] Generating topology for a hem... zeineb SI CHAIB
- Re: [gmx-users] Generating topology ... Justin Lemkul
- [gmx-users] Generating topology for a HEM protein... zeineb SI CHAIB
- Re: [gmx-users] Generating topology for a HEM... Justin Lemkul
- Re: [gmx-users] Generating topology for a HEM... zeineb SI CHAIB
- Re: [gmx-users] Generating topology for a... Justin Lemkul
- [gmx-users] Water molecule can not be set... zeineb SI CHAIB
- Re: [gmx-users] Water molecule can n... Mark Abraham