[AMBER] QM/MM input file error

From: mahesh kumar <kumar.kumarmahesh.mahesh74.gmail.com>
Date: Thu, 3 Dec 2009 19:35:25 +0530

I am working on protein molecular to which i docked my ligand. I want to do
QM/MM calculations on this docked molecule.
I wants residue number 7,38,45,210 to be studied by QM. so i give qmmask
line in this way as given in tutorial but it is not working properly.
qmmask=':7,38,45,210' *
but in output file , it shows matches 2101 atoms which is not correct. total
number of atoms for 7,38,45,210 residue is 87.
so i tried with another option.
*but in the manual it is written that you have to specify atoms numbers from
prmtop file. i had check whole prmtop file but it doesnot have information
about the atom numbers.
So please kindly advice me for problem.
thank you in advance
AMBER mailing list
Received on Thu Dec 03 2009 - 06:30:02 PST
Custom Search