[gmx-users] two reference groups in pull code

BIN ZHANG zhngbn at gmail.com
Fri Apr 9 20:56:14 CEST 2010

Dear Chris:

Thanks very much for the info.
I will take a look at the source code and see how far I can go.;-)


On Apr 9, 2010, at 11:38 AM, chris.neale at 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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