[gmx-users] (no subject)

[Nguyen Hoang Phuong]

Dear Gromacs Users,

I have simulated the peptide in H2O. The simulation has been done
as the following:

1)Energy minimization with fixed peptide

2)simulating for 5ps with fixed peptide

dt    = 0.002
tau_p = 0.05
tau_t = 0.01

3)simulating for next 5ps without position constraining of peptide

dt    = 0.002
tau_p = 0.1
tau_t = 0.01

4)Long run:

if( tau_t = 0.1)  -->  I get the temperature shifted about +10K 
if( tau_t = 0.01) --> I get the right temperature 

(tau_p = 0.1, dt =0.002)

Any explaination is  appreciated.! Thanks you.

Phuong
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