AMBER Archive (2007)

Subject: RE: AMBER: printcharges option when using QM/MM simulation

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Apr 18 2007 - 10:31:17 CDT

Dear Jaebeom

I replied to this problem yesterday. See:
http://amber.ch.ic.ac.uk/archive/200704/0211.html

I attach bugfix.35 again to this message

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|\oss Walker

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| San Diego Supercomputer Center |
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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of ???
> Sent: Tuesday, April 17, 2007 23:42
> To: amber_at_scripps.edu
> Subject: AMBER: printcharges option when using QM/MM simulation
>
> Hello!
>
> I use QM/MM method with AMBER9 for my simulation. In order to
> calculate the dipole moment, I used printcharges=1 option to
> write the charges of the atoms of my molecule. I used
> nstlim=200000 and ntpr=4 in order to get 50000 sets of
> charges. However, sander does not calculate the charges at
> the 200000th step, so I obtained 49999 sets. How can I get
> the set of charges of the fianl step?
>
> Thanks
> Jaebeom
>
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  • application/octet-stream attachment: bugfix.35

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