[gmx-users] POSRES for umbrella sampling
stellatof at roma2.infn.it
Wed Mar 15 11:19:29 CET 2017
I have a question regarding the use of "POSRES" in .
In the umbrella sampling tutorial it says that POSRES is used to keep
one chain as an immobile reference in the pulling procedure. What is the
effect of POSRES? Does it keep the molecule center of mass fix or does
it restrain the positions of atoms inside the molecules? According to
the manual I tought the latter one, but then I don't understand how this
helps in having an immobile reference.
What problem would one have if not using the POSRES?
In the simulations I performed, when I pull one molecule, the one I
restrained using POSRES keeps its center of mass stable and has only
small changes in its internal structure. Is it the expected behaviour?
Thanks in advance and best regards,
Francesco Stellato, PhD
I.N.F.N. - Rome 'Tor Vergata'
Tel: +39 06 7259 4284
More information about the gromacs.org_gmx-users