[gmx-users] grompp/lipid.itp

[Marcos Villarreal]

Using lipid.itp in gmx 3.1.4, grompp gives some warnings like :

WARNING 1 [file "/usr/local/gromacs/share/top/lipid.itp", line 12]:
  Too few parameters on line (source file toppush.c, line 172)

this is fixed just by putting ";" before the coments in those lines. ie 
change this 
   LO    15.9994    0.000  A 2.36400e-03 1.59000e-06  carbonyl O, OPLS
to this
   LO    15.9994    0.000  A 2.36400e-03 1.59000e-06 ; carbonyl O, OPLS

the next warning is:

WARNING 1 [file "/usr/local/gromacs/share/top/lipid.itp", line 701]:
  Overriding LJ-14 parameters,
  old: 0.0026171 7.4158e-07 0 0
  new: OW OW 1 3.31400e-04 3.36000e-07

I think that line 701 in lipid.itp could be deleted

Saludos,

-- 
Marcos Villarreal
Grupo de Biofisica
Departamento de Quimica Biologica - CIQUIBIC.
Universidad Nacional de Cordoba.
Cordoba. Argentina.