Dear All
I am trying to run a MD simulation where the temperature increases over the
run from 0k to 300K. To do this i am using the &wt function in the .in
file. The input file is as follows:
polyA-polyT 10-mer: 5ps MD with res on DNA with heating from 100K to 300K,
DNA
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10,
ntr = 1,
ntc = 2,
ntf = 2,
ntt = 1, tautp=0.2
nstlim = 500,
ntpr = 100, ntwx = 2500, ntwr = 1000
/
&wt type='TEMP0', istep1=0,istep2=200,value1=100.0, value2=150.0, /
&wt type='TEMP0', istep1=201, istep2=300, value1=150.0, value2=200.0, /
&wt type='TEMP0', istep1=301, istep2=400, value1=200.0, value2=250.0, /
&wt type='TEMP0', istep1=401, istep2=500, value1=250.0, value2=300.0, /
&wt type='END' /
Hold the DNA fixed
10.0
RES 1 23
END
END
The run fails. When iu check the output file i get the following error
message:
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
rfree: Error decoding variable 1 3 from:
&wt
this indicates that your input contains
incorrect information
field 1 was supposed to
have a (1=character, 2=integer, 3=decimal) value
When I deleted all the &wt lines, the run works fine. Any help would be
greatly appreciated.
Andrew Box
_________________________________________________________________
REALESTATE: biggest buy/rent/share listings
http://ninemsn.realestate.com.au
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Sep 27 2005 - 05:53:01 PDT
