VMD-L Mailing List

From: winardi, erik (egw24_at_yahoo.com)
Date: Tue Apr 10 2012 - 17:24:48 CDT

Hi VMD users,  I have a question on writing lammps data.  I have a .car file which contains phenol and formaldehydes molecules.  In my .car file the C type of the phenols are different from the C type of the formaldehydes (C and C1).  However, when I tried to use topotools to write for lammps input, all the C become one type of atom (one ID no.).  Could I write the C as two ID no. using topotools such as atomID = 1 for C of phenol and atomID = 2 for C of formaldehydes, or do I have to do it manually ? Thanks,  Erik Winardi