Yinghong wrote:
Dear Dr. David:
>/ Dear Gmxers:
/>/
/>/ Is it possible to apply a gradient electric field in GMX, which is a
/>/ function of space? For example, field strength
/>/ in the left side of simulation box is set to zero, which gradually
/>/ changes to 1 V/nm in the right edge of box.
/>/
/>/ If yes, how to compile the source code? Thanks.
/
> You can do periodic fields. Your version would have a discontinuous
> field at the box edge. Is that really what you want?
Sorry, I forget the stuff of PBC. Take another example, field strength
increases from 0 V/nm in the
left side of box to 1 V/nm in the middle part of box, and then decreases
to 0V/nm in the right edge. How
to realize it?
What is your mean of periodic fields? As described in source code, we
can definie an electric field, which is
varied as time. But at any specific time, field strength in the whole
system should be the same, right?
What I want to get is electric field is not uniform at any time, which
is different at different position in the system.
Then you have to code it in sim_util.c routine calc_f_el
That should be straightforward to do.
//
Thanks and regards,
Xie YH
Hong Kong University
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--
David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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