VMD-L Mailing List

From: Pavan Miriyala (pavan.kumar9111_at_gmail.com)
Date: Sun May 11 2014 - 08:53:30 CDT

Dear sir/madam,
     I'm studying graphene-SiO2 interface properties using LAMMPS software.
To prepare the data files for SiO2 and graphene I preferred VMD. Then I
merged them using merge structures. In the data file of SiO2 the data is
like this
# Pair Coeffs
#
# 1 O1
# 2 O2
# 3 O3
# 4 O4
# 5 O5
# 6 O6
# 7 O7
# 8 O8
# 9 SI1
# 10 SI2
# 11 SI3
# 12 SI4

# Bond Coeffs
#
# 1

 Masses

 1 15.999400 # O1
 2 15.999400 # O2
 3 15.999400 # O3
 4 15.999400 # O4
 5 15.999400 # O5
 6 15.999400 # O6
 7 15.999400 # O7
 8 15.999400 # O8
 9 28.085501 # SI1
 10 28.085501 # SI2
 11 28.085501 # SI3
 12 28.085501 # SI4

When I'm using tersoff potential it is giving me an error
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:275)

Please help.
Thanks & Regards,
Venkata Pavan Kumar. Miriyala
pavan.kumar9111_at_gmail.com,
contact number: +91-9032307746