pair interactions in NPT

From: Anna Modzelewska (amodzelewska_at_iimcb.gov.pl)
Date: Thu Sep 01 2005 - 03:21:46 CDT

Hi,
I need to calculate pair interaction energy after a simulation in NPT. For each sets of coordinates from a dcd file I have different sets of CellBasisVectors. I took the script below and I adopted it in the way that it changes not only the fistTimestep but also the CellVectors. It didn't work!
After several modifications I discovered that NAMD can not change vectors values during a simulation (it stops with information "FATAL ERROR: Setting parameter cellBasisVector1 from script failed").
I absolutely need to calculate the interaction energy for my simulations, what can I do?

Any help will be very appreciated!
Anna

"coorfile open dcd name.dcd

set ts 0
while { [coorfile read] != -1 } {
  incr ts
  firstTimestep $ts
   run 0
}
coorfile close"

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