Hello AMBER users, Please help me out in running trajectory with imin=5,
This was my input file.
&cntrl
imin=5,
maxcyc=1,
ntb=1,
cut=10,
ntr=0,
/
And i got this result.
-------------------------------------------------------
Amber 8 SANDER Scripps/UCSF 2004
-------------------------------------------------------
| Thu Sep 3 12:53:05 2009
File Assignments:
| MDIN: min1.in
| MDOUT:
min1.out
|INPCRD:
x.crd
| PARM:
x.top
|RESTRT:
min1.rst
| REFC:
refc
| MDVEL:
mdvel
| MDEN:
mden
| MDCRD:
trajectory.crd
|MDINFO:
mdinfo
|INPDIP:
inpdip
|RSTDIP:
rstdip
Here is the input file:
&cntrl
imin=5,
maxcyc=1,
ntb=1,
cut=10,
ntr=0,
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
*
| Flags: F90_DEFICIT **
**
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info not found in inpcrd*
*And this was the sander command i used.
sander -i min1.in -o min1.out -p x.top -c x.crd -r min1.rst -x
trajectory.crd -v mdvel -e mden
*
So Tell me how to solve it. What more should i add to input script or the
sander command
Thanks
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Received on Thu Sep 03 2009 - 00:30:15 PDT
