TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: chenjinfeng on March 26, 2021, 11:23:15 AM

Title: point charge changed problem
Post by: chenjinfeng on March 26, 2021, 11:23:15 AM

 :o
Hello,
I am using TM7.5.0 to carried out QM/MM simulations, but the number of point charge changed.
I used the following keywords in control file to add point charge:
$point_charges file=point_charges
$point_charge_gradients file=pc_gradient

I have totally 6668 point charges, but in the dscf output file, it only reads in 6662 point charges,
I have checked the point charge file, there are no errer or other  problems with it.
So, I just wonder what's wrong with my calculation???


Thanks in advance!

Title: Re: point charge changed problem
Post by: uwe on April 01, 2021, 03:08:47 PM

Hi,

for all those who do read this topic and wonder what the solution was: Six point charges (out of 6668) had a charge of exactly zero, so they have been automatically removed.

Uwe