[gmx-users] (no subject)
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Fri Feb 22 15:35:51 CET 2002
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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