Re: [gmx-users] Charge fitting

2012-01-01 Thread David van der Spoel
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

[gmx-users] Charge fitting

2012-01-01 Thread parto haghighi
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