[gmx-users] replacing PRODRG charges with GAMESS charges
Mark.Abraham at anu.edu.au
Tue Jun 16 06:25:51 CEST 2009
naimah haron naimah wrote:
> Dear all...
> I want to run a MD in an unparameterized molecule ionics liquids. I can get
> the approximated parameters in PRODRG. But I have read that PRODRG not always
> give the correct charge. Is it a good idea to replace that charges using the
> charges given with gamess software? The target forcefield will be OPLS.
This question has been answered twice in the last two days. PRODRG is
not a tool for use with the OPLS force fields. Read the primary
literature for your force field of interest.
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