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.
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
