[AMBER] QM/MM input file error

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

HI
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.
*iqmatoms
*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
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Received on Thu Dec 03 2009 - 06:30:02 PST
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