[gmx-users] Graphene topology file

#SUKRITI GUPTA# SUKRITI002 at e.ntu.edu.sg
Wed Jul 2 16:11:19 CEST 2014

Dear all,

I want to simulate graphite in water, for which i am trying to create a topology file for graphite. As its .rtp file cannot be written correctly, i tried to use g_x2top command following the steps given in following tutorial.


But I think this tutorial is quite old and hence suitable for older version of gromacs as it still uses FF.dat file. Moreover if i am trying to make a new forcefield directory with name graphite_oplsaa containing the modified files like .n2t,.rtp and .itp, its giving me an error that "Could not find force field 'graphite_oplsaa' in current directory, install tree or GMXDATA path". When I try to add this forcefield in original path ie. user/share/gromacs/top, it does not allow me to do that as i am not the administrator. Can anyone please let me know how to create the topology file. I require 3 graphene sheets with pbc. I have created the .pdb file using nanobuilder in vmd.

Thanks and Regards


[https://encrypted-tbn2.gstatic.com/images?q=tbn:ANd9GcQuwIkOr74lrv1_LpOuPBiUQ7Ai2kV8dmaAKtXKB0KYMUKxiIHSJg] <http://www.google.com/imgres?imgurl=http%3A%2F%2Fwww.spms.ntu.edu.sg%2Fmas%2Fconference%2Ficits2013%2FICITS-2013-files%2Fntu-logo.jpg&imgrefurl=http%3A%2F%2Fwww.spms.ntu.edu.sg%2Fmas%2Fconference%2Ficits2013%2F&h=59&w=150&tbnid=dMsKki52xFWVeM%3A&zoom=1&docid=XqAK8OLvcu_FUM&ei=xVyyU5q9A87j8AWMzYG4Cw&tbm=isch&ved=0CFgQMygxMDE&iact=rc&uact=3&dur=1673&page=3&start=41&ndsp=27>
Sukriti Gupta (Ms) | PhD Student | Energy Research Institute @ NTU (ERI at N) | Nanyang Technological University
Interdisciplinary Graduate School | Office: N1.3-B4-14, 62 Nanyang Drive, Singapore(637459)
Tel: (65) 81164191 GMT+8h | Email:sukriti002 at e.ntu.edu.sg<mailto:XXXXX at e.ntu.edu.sg> | Web:erian.ntu.edu.sg <http://www.ntu.edu.sg/home/xuzc/People.html>

More information about the gromacs.org_gmx-users mailing list