[gmx-users] Structure of polyvinyltoluene
pbuscemi at q.com
Thu Aug 9 16:53:20 CEST 2018
Create a 3, 4 or 5 mer of the PVT and submit to ATB ( the wonderful topology makers ) to obtain the itp. ( 4A7 ff ) That wil give you the beginning middle and end mers for buiding a plymers as Justin has shown for PE.
A second route is to build PVT under 500 atoms and submit that to ATB. It may fail, but you will still obtain and itp without charges. Use the charges from the small mer to fill in
> On Aug 9, 2018, at 8:33 AM, Harrisson, Genevieve <genevieve.harrisson at cnl.ca> wrote:
> UNRESTRICTED / ILLIMITÉE
> As part of my research, I need the structure of polyvinyltoluene to perform molecular dynamics simulations.
> I searched for it in Crystallography Open Database (COD) and in Cambridge Crystallographic Data Centre (CCDC), but found nothing.
> I'm wondering if someone could help me?
> Thank you,
> Best regards,
> Genevieve Harrisson, Ph.D.
> Applied physicist
> 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-request at gromacs.org.
More information about the gromacs.org_gmx-users