Hi again,
I posted yesterday the query below, but have not received any feedback
up to now. I would like to put my question in another way: in Justin's
"CAP-15 in DPPC" tutorial he uses during NVT equilibration Bussi's
thermostat (V-rescale) together with three separate coupling groups:
; Temperature coupling is on
tcoupl = V-rescale ; modified Berendsen thermostat
tc-grps = Protein DPPC SOL_CL ; three coupling groups - more
accurate
tau_t = 0.1 0.1 0.1 ; time constant, in ps
ref_t = 323 323 323 ; reference temperature,
one for each group, in K),
Is this separate coupling needed at all taking into account that this
temperature coupling method produces the correct coupling? Is it
probably better to use a single coupling constant (system) and so avoid
problems using this artificial correction to deal with the "hot solvent
/ cold solute" artifact?
Could somebody kindly tell me how large could the coupling constant,
tau_t, be? Is it OK to switch, e.g., from 0.1 to 0.3 ps after T
equilibration is reached, i.e., during the production phase?
Many thanks again in advance and kind regards,
Felipe
On 09/27/2012 03:49 PM, Felipe Pineda, PhD wrote:
Hi,
I'd greatly appreciate any general advice on the possibility to use
several (2 or more) tc_grps with v-rescale and how large could be
tau_t with this coupling method (is 0.3 ps still OK?).
Many thanks in advance and best regards,
Felipe
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