Hello,
I am attempting to run a sander simulation with idecomp. My input file
is as follows:
title
&cntrl
nstlim =1, nscm=2000,
ntx=1, irest=0, ntpr=1000,
tempi=300.0, temp0=300.0, ntt=3, gamma_ln=5.0,
ntb=0, igb=5, cut=999.0,
dt=0.001,
idecomp=1,
ntc=2, ntf=2,
ntwr = 10000, ntwx=1000, ntave=1000
/
Some residues
RES 1 123
END
Some other residues
RES 124
END
END
However, it appears that the final END card is being seen as a third
group title, because my output is as follows:
LOADING THE DECOMP ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
Some residues
GRP 1 RES 1 TO 123
Number of atoms in this group = 1840
----- READING GROUP 2; TITLE:
Some other residues
GRP 2 RES 124 TO 124
Number of atoms in this group = 17
----- READING GROUP 3; TITLE:
END
rfree: End of file on unit 5
Any suggestions?
--
Sincerely,
Adam
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Received on Sat Feb 09 2013 - 21:00:02 PST
