AMBER Archive (2009)

Subject: [AMBER] What should be the standard input file when imin=5

From: Ashish Runthala (askamber100_at_gmail.com)
Date: Thu Sep 03 2009 - 02:25:49 CDT

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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