Dear Chris:
Thanks very much for the info.
I will take a look at the source code and see how far I can go.;-)
Bin
On Apr 9, 2010, at 11:38 AM, chris.ne...@utoronto.ca wrote:
Dear Bin:
What you request is not currently possible with any distribution up
to gmx-4.0.7 (I don't know if it is in the cvs). I have a modified
version of gromacs-4.0.5 that will do this, but we are not
distributing it yet. We may upload it in the future for
incorporation into the main distribution, but currently I'm not sure
how to do that.
The changes to the gmx-3 source code were not very difficult to get
this feature, but the changes to gmx-4 were substantial. If you are
ok to use gmx-3 then you should be able to make the mod yourself in
a few hours.
Chris.
-- original message --
Dear all:
Reading about the gromacs4 manual, I couldn't figure out a way to
apply two sets of pulling simultaneously in gromacs?
I know you can specify a second group using pull_group2, but it has to
use the same reference group in pull_group0, correct? Then I don't
understand how one can achieve to pull a & b apart, and also c & d
apart at the same time.
Any suggestion will be greatly appreciated.
Thanks,
Bin
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