AMBER Archive (2005)

Subject: AMBER: GBSA calculation

From: Stefano Federico Massimiliano Pieraccini (Stefano.Pieraccini) (Stefano.Pieraccini_at_unimi.it)
Date: Mon Feb 28 2005 - 04:59:23 CST

Dear all,

I tried to perform GBSA calculations, and set igb=1, gbsa=1 in the
input namelist.
The result was that I obtained an error mesage saying Bad atom Type IM.

IM is the atom type corresponding to the Cl- counterion. I didn't get
this message setting only igb=1 and leaving gbsa to the default 0
value. Is there a problem using gbsa with counterions or is there
something else to do when performing this kind of calculations?

Here is my input file:

&cntrl
  imin=0, maxcyc=10000, ntx=5, irest=1, temp0=300, ntpr=1000,
ntwr=1000, ntc=3, igb=1, gbsa=1,
  ntf=3, ntb=0, ntp=0, nstlim=100000, nmropt=0, dt=0.002, ntt=1,
cut=18, ntwx=1000, ntwv=1000
 &end

Thank you in advance

Stefano Pieraccini
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