[gmx-users] replacing PRODRG charges with GAMESS charges
naimah haron naimah
cimot_ima98 at yahoo.com
Tue Jun 16 06:15:04 CEST 2009
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.
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