Dear Fatemeh Sadat Alavi,
See
http://ambermd.org/Questions/mail/50.html
you can also use R.E.D. Server Dev./PyRED at:
http://q4md-forcefieldtools.org/REDServer-Development/ where the
correct input is generated; you can also modify that 1.8 value. PyRED
compare ESP vs Mulliken and RESP charges as well.
You can also use three resp stages instead of two as well as affecting
the density of MEP points...
regards, Francois
> I am getting following error massage after runnig a small Gaussian
> calculation.
>
> (Enter C:\G09W\l602.exe)
> Merz-Kollman atomic radii used.
> Read replacement radii atom by atom:
> Atom Element Radius
> 1 26 0.00
> GetVDW: no radius for atom 1 atomic number 26.
> Error termination via Lnk1e in C:\G09W\l602.exe
>
> while I used comment " pop=(minimal,mk,readradii) " in input file and
>
> Fe 1.8
>
> in end of input!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jan 06 2015 - 01:30:02 PST
