Hi everybody,
I want to simulate protein drug complex for that I require its minimize it
first. Using the min file as:
Minimization
&cntrl
imin=1,
maxcyc=5000,
ncyc=2500,
ntb=1,
cut=12.0,
igb=0,
ntpr=500,
ntr=0,
ntwx=500,
ntwr=500,
ntwx=500,
/
But it is showing error as:
Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info not found in inpcrd
Please tell me the what changes do I need to make in my input parameter
file.
Also would it be suggested to use ntb=0 as I intend to use it for explicit
Simulations.
Regards,
Pradeep
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Received on Thu Jan 22 2015 - 05:30:02 PST
