Hi!
I am trying to run Langevian dynamics. Below is my input file:
2.5ps MD equilibration on protein
&cntrl
imin = 0,
irest = 0,
ntx=1,
ntb=0,
cut = 10,
temp0 = 300.0,tempi=300.0,
ntt = 3,gamma_ln=1.0,
nstlim = 2500, dt = 0.001,
ntpr = 200, ntwx = 500, ntwr = 1000
/
Every time I run it, It gives an error. If I remove the "gamma_ln" option
it runs properly.
I am not able to figure out the problem?
Regards
Shakti
--
Dr. Shakti Sahi
Assistant Professor
School of Biotechnology
Gautam Buddha University
Greater Noida-201308
India
Ph: +91-120-2344277
Cell: +91-9911171897
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Received on Mon Sep 13 2010 - 19:00:04 PDT
