Dear Amber's users
I am using the PMEMD to run a system with some residues hold fixed the program
read correctly the group of residues I specified in the input file but did not
stop there but continued to read the secon group for some reasons despite the
'END' card.
I copied the input file here:
&cntrl
imin = 0, ntb = 1,
igb = 0, ntpr = 1000, ntwx = 4000,
ntt = 3, gamma_ln = 1.0,
tempi = 0.0, temp0 = 300.0
nstlim = 1000000, dt = 0.001,
cut = 12, iwrap = 0, ntr = 1
/
Hold the Edicols
500.0
RES 1 144
END
END
--------------------------------------------------
I copied the last tine of the output file:
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
Hold the Edicols
GROUP 1 HAS HARMONIC CONSTRAINTS 500.00000
GRP 1 RES 1 TO 144
Number of atoms in this group = 5328
----- READING GROUP 2; TITLE:
END
rfree: End of file on unit 5
----------------------------------------------
any ideas on what went wrong here ..please
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Received on Sun Jun 29 2008 - 06:07:45 PDT
