AMBER Archive (2005)

Subject: AMBER: (no subject)

From: Andrew Box (box_twin3_at_hotmail.com)
Date: Mon Sep 26 2005 - 23:40:51 CDT

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

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