[gmx-users] problems with g_wham

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Jul 7 19:41:28 CEST 2010


I think it's time for you to read some papers and read the gromacs  
manual pull COM section. A few days of reading will make all of this  
clear to you.

-- original message --

Hi Chris

Thanks very much for your help. The reason I used pull_init1 = 0 is
because this is the value that is used in the tutorial. Maybe I am
misinterpreting its meaning. In the tutorial it says that you do not
have to specify a value separately for each configuration. I am now
thinking that in my case this does not apply ? Should I set pull_init to
the distance between the molecules at the first configuration?

Many thanks

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