VMD-L Mailing List

From: winardi, erik (egw24_at_yahoo.com)
Date: Sun Apr 29 2012 - 17:17:14 CDT

Hi VMD users,  I am having difficulties on writing a script to generate pair/bond/angle/dihedral information for lammps data input (topotools). I attach my sample .car file that I want to write into lammps data input. The system contain two Phenols (with hydrogen being deleted at para and ortho position) and six CH2 molecules.  I think the system will have: 5 bond style  5 angle style 4 dihedral style 2 improper style Could anyone help me how to do it ? Thanks,    Erik Winardi

  • application/octet-stream attachment: 2p_6f.car