Dear,
Happy Chinese New Year !
Lately I encountered a problem. When I run the same job on different
platform (that also means the version of amber is different, i.e. amber 9
and amber 11 ), it seems that the results are different, which can be
proved by different structures formed by ambpdb script from
last trajectory (structures attached).
BTW, my minimization input is:
Initial minimisation of protein side chains and ions
&cntrl
imin=1, maxcyc=4000,ncyc=2000,
cut=12, ntb=0, igb=1, ntr=1,
/
Hold Res 1-1466 protein backbone constrained
10.0
FIND
CA * * *
SEARCH
RES 1 1466
END
Go on
10.0
FIND
C * * *
SEARCH
RES 1 1466
END
Go on
10.0
FIND
N * * *
SEARCH
RES 1 1466
END
END
Thx and regards,
C.Q.Yan
p.s. Structures are provided upon request (it is said they are too large to
be accepted by the post system).
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 20 2013 - 00:00:02 PST
