[gmx-users] CHELPG charges from gamess very large

Lakshmi Padmavathi lpulagam at uos.de
Wed Sep 10 12:54:01 CEST 2003

Dear gromacs users,
i calculated the CHELPG charges by using GAMESS for a molecule which contains 
megnesium. but the charges are very large. for example, MG has 10.000 
charge.i used STO as basis set.

can I use these charges for the gromacs directly or am i need to preprocess by 
any package.

As i understood from the gromacs user archive,many of you used GAMESS to 
create partial charges.  i will be very thankful to you if anyone can give 
the suggestion.

thanking you.


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