On 2012-01-01 10:11, parto haghighi wrote:
Dear GMX usesr,
I have to do charge fitting for a small molecule like ethanol.
I have applied PRODRG to generate .gro and .itp for ethanol but it has
wrong atomic charge.
To correct it I have to use gromos 43a1 force field parameters to assign
charges o
Dear GMX usesr,
I have to do charge fitting for a small molecule like ethanol.
I have applied PRODRG to generate .gro and .itp for ethanol but it has
wrong atomic charge.
To correct it I have to use gromos 43a1 force field parameters to assign
charges on each atom (Is it right?)
I have red a pape
2 matches
Mail list logo