[gmx-users] quick question about "direction_periodic"

[Natalie Stephenson]

Hi guys,

I was just wondering if with "direction_periodic" the pull simulations pulls at both ends of the protein rather than just one.

I've previously been position restraining the C-terminus of my protein and pulling on the N-terminus.  With the "distance" pull code this seems to do exactly that - hold the C- and pull the N- away from it.  Changing over to the "direction_periodic" it seems that the force is being applied to both the C- and N- termini even though the position restraint file has been specified when creating the .tpr with grompp ... is this right? How can I stop it from pulling on both termini if this is in fact the case?

Thanks
Natalie


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Natalie Stephenson, B.Sc
PhD Research Associate

Manchester Interdisciplinary Biocentre
131 Princess Street
Manchester
M1 7DN
x65816
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