While trying to minimize a protein with ligand and membrane, I'm having issues regarding the box info. How can I put box info ? I created the CRD and TOP files in TLEAP. Thanks.
Rejwan Ali
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Here is the input file:
Minimize the lipid structure
&cntrl
imin=1,
maxcyc=10000,
ncyc=5000,
ntb=1,
ntp=0,
ntf=1,
ntc=1,
cut=10.0,
ntpr=50,
ntwr=2000,
&end
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info not found in inpcrd
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Received on Thu Aug 15 2013 - 13:30:02 PDT
