[gmx-users] Switching off Coulombs for a charge group.
spoel at xray.bmc.uu.se
Thu Nov 18 19:56:13 CET 2004
On Thu, 2004-11-18 at 13:37 -0500, Pradip Kumar Biswas wrote:
> Can anyone please tell me what's the best way in Gromacs to switch-off
> all the Coulomb interactions related to a particular charge group?
> I tried with setting the corresponding charges in the chargeA arrays to
> by setting the following lines in a loop before going to "do_fnbf()":
> md->chargeA[i] = 0 ;
> md->chargeA[i+md->nr] = 0 ;
> md->chargeA[i+2*md->nr] = 0 ;
you'd probably rather write
md->chargeA[i] = 0 ;
md->chargeA[i+1] = 0 ;
md->chargeA[i+2] = 0 ;
Since md->nr is the length of the array your code would generate a segmentation violation.
Alternatively you could set the charges to zero in the input.
> when [i] correspond to the desired charge.
> Can anyone suggest me how this setting inside Gromacs can jeopardize
> anything else that I cannot see at this moment?
> Thanking you in advance.
> CSU, Ohio.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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