I'm trying to do a PMF calculation, and I got this error:
...
READING ATOMIC COORDINATES AND VELOCITIES
-----------------------------------------
Title: AA
ERROR: Restraint read error from RSTIN; Check format:
38
I suppose the format of the restraints is not correct. ¿Could anybody
send me a sample input file por a PMF calculation, or make any
suggestion?
Here is my actual imput file:
Calculo de PMF
Temperatura constante 298k
Presion constante
&cntrl
ntx=1, ntb=2, intr=2,
ntt=1, temp0=298.0, tautp=0.2,
ntp=1, taup=0.2, isvat=1,
nstlim=-1,
ntc=2, scee=1.2,
ntpr=100, ntpr=100, ntwprt=-1,
ncorc=1,
almdel=0.1, isldyn=-3, nstmeq=5, nstmul=5,
ndmpmc=100,
&end
38 62 0 0 0 0 2 0.00 1.00
10.0 8.00 10.0 20.0 0 0
38 125 0 0 0 0 2 0.00 1.00
10.0 8.00 10.0 20.0 0 0
Thank you for any help,
Miguel.
Received on Tue Nov 26 2002 - 01:14:19 PST
