[gmx-developers] pbc_dx function
Dallas B. Warren
Dallas.Warren at vcp.monash.edu.au
Tue Oct 10 05:44:54 CEST 2006
Just wondering if someone can provide some insight into this?
Reason need it, at the time asked first time was hoping to upgrade a
script g_sdf to work with recent copy of software. But it wouldn't
compile since this function had changed. Wasn't vital, as the script
would still work.
Now I have reached the point where I have to get the script upgraded,
since the files being used are from more recent copies of the software,
and it gives a fatal error.
> -----Original Message-----
> From: gmx-developers-bounces at gromacs.org
> [mailto:gmx-developers-bounces at gromacs.org] On Behalf Of
> Dallas B. Warren
> Sent: Thursday, 18 May 2006 12:38 PM
> To: Discussion list for GROMACS development
> Subject: [gmx-developers] pbc_dx function
> What it the first term passed to this function call?
> Looking in pbc.h it has "t_pbc *pbc"
> Have worked out second and third as the points distance is
> being measured between, and the last is that distance.
Is it the type of periodic boundary condition?
Or even better, is there someone that would like to look at the g_sdf
script to get it working? It is a bit beyond me, but may be with the
information above I might be able to fumble my way through it and get it
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