Hello all,
When I run sander to do minimization, it stops at once and
the error message in mdout(just after the control data printed) is,
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
FIND
rfree: Error decoding variable 2 2 from:
* H
I use 'vi' as editor, and I'm wondering if it is wrong in &cntrl settings.
Thanks for your help.
Best Regards,
sychen
My input is printed as follows,
-------------------------------------------------------------
initial DNA_vacuum:minimization to fix up hydrogen positions
&cntrl
imin=1, timlim=999999,
cut=9.0, nsnb=25,
ntb=0, igb=2,
ntc=1, tol=0.0005,
ntf=1,
ntpr=50,
ibelly=1, ntr=0,
ntmin=1, dx0=0.1, dxm=0.5, drms=0.05,
maxcyc=500, ncyc=400,
&end
FIND
* H * *
* H1 * *
* H2 * *
* H3 * *
* H4 * *
* H5 * *
* HA * *
* HC * *
SEARCH
RES 1 99
END
END
Received on Thu May 30 2002 - 00:43:02 PDT
