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#36587 - 09/14/17 01:26 AM electrostatic force calculation
inakollu Offline
Forum Member

Registered: 08/03/17
Posts: 1
Loc: Australia
Hi,

I am trying to calculate the electric field over particular atoms. In order to do that I need to estimate the electrostatic force over those atoms. I used the following command in CHARMM to calculate the force.

!!!!!!!!!!!!
skip all excl elec
energy
coor force comp select segid HETA .and. (type C .or. type O) end
!!!!!!!!!!!!

Is it the write command to extract the electrostatic force?

I am sure that "skip ....." command will exclude all the components of the energies, not the electrostatic. But I am ambiguous about "skip ....." command will do the same for force components too.

Thanks,
-Sandeep.

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#36588 - 09/14/17 07:41 AM Re: electrostatic force calculation [Re: inakollu]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4614
Loc: ~ 59N, 15E
SKIPe works for forces as well.
Your script should do what you want.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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