[gmx-users] MDP settings for No Temperature Coupling

[bipin singh]

Hello All,

I want to know how to mention a group (group2) without any temperature
coupling in mdp file. From the manual I got to know that we should mention
tau_t= -1 for no temperature coupling. And in the ref_temp section I have
mention two values, 300K for coupled part (group1) and 10k for uncoupled
part (group2). But my doubt is while generating velocities, which
temperature I should mention in gen_temp section (i.e. 300K or 10K),
because as far as I know we can not mention two different temperatures in
gen_temp section while generating velocities. But ideally I want the
uncoupled part to be at 10K and coupled part at 300K at the starting.

Please let me know, which of the below scheme is correct for this purpose:


* Method:1*

 Tcoupl= V-rescale
 tau_t= 0.1  -1
 tc_grps= group1 group2
 ref_t= 300  10
 gen_vel= yes
 gen_temp= 300


 *Method:2*

 Tcoupl= V-rescale
 tau_t= 0.1  -1
 tc_grps= group1 group2
 ref_t= 300  10
 gen_vel= yes
 gen_temp= 10


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*-----------------------
Thanks and Regards,
Bipin Singh*