Subject: Re: CCL:CCL:DMOL:COSMO

From: Noppawan Tanpipat <[email-masked]>
Date: Tue, 06 Apr 1999 13:35:16 -0700

Steven,

In DMol3 v3.8, the CRS_INPUT file (below) will be picked up from the
Cerius2 tree automatically.   The CRS_INPUT file can however be copied to
your working directory and modified.  In this case, when DMol3/COSMO-RS
is run, the local CRS_INPUT file from your working directory will be
picked up.

In DMol3/COSMO-RS v3.8, the predicted thermodynamic properties (at
Temperature = "T" Kelvin) are

<paraindent><param>out,out</param> 	Delta G of hydration (in kcal/mol)

 	log(vapor pressure) (in bar)

 	Log K ( octanol / water )

 	Log K ( hexane / water )

 	Log K ( benzene / water )

 	Log K ( diethylether / water )

</paraindent>

Appended below is the second half of the CRS_INPUT file (shown below).

============================================================================

xxx.cosmo

  <<gas phase energy of xxx molecule>

water.cosmo

 <<gas phase energy of water>

octanol.cosmo

 <<gas phase energy of octanol>

hexane.cosmo

  <<gas phase energy of hexane>

benzene.cosmo

   <<gas phase energy of benzene

diethylether.cosmo

   <<gas phase energy of diethylether>

      7 6 0

      298.15   1.0 0.0 0.0  0.0 0.0 0.0

      298.15   0.0 1.0 0.0  0.0 0.0 0.0

      298.15   0.0 0.26 0.74 0.0 0.0 0.0

      298.15   0.0 0.0 0.0  1.0 0.0 0.0

      298.15   0.0 0.0 0.0  0.0 1.0 0.0

      298.15   0.0 0.05 0.0  0.0 0.0 0.95

     298.15   0.0 0.984 0.0  0.0 0.0 0.016

   0 0 0

============================================================================

For	

	298.15   1.0 0.0 0.0  0.0 0.0 0.0

it means Temperature at 298.15 K and  xxx molecule is defined as clean
system (1.0)

However, for

      298.15   0.0 0.26 0.74 0.0 0.0 0.0

it means, the 3rd system is actually not a clean system but a mixture of
the 2nd and the 3rd at 0.26 concentration (a molar concentration) of
water (2nd system) and 0.74 of octanol (3rd system).

In another words, you can modify the CRS_INPUT file to vary the
temperature and solvents for the partition coefficients of interest in
the DMol3/COSMO-RS in the v3.8 release.

             +++++++++++++++++++++++++++++++++++++++++++++++++

However, in the DMOl3/COSMO-RS v3.9, COSMO-RS has been updated to predict
the properties of mixtures at different temperatures and at various
concentrations.  Here is a list of thermodynamic properties to be
predicted by  DMol3/COSMO-RS v3.9.

  x,       molar concentration 

  xw,      weight concentration 

  mu,      chemical potential at concentration x 

  eint,    mean interaction energy 

  g,       activity coefficient 

  pp,      partial pressure of compound 

  y,       vapor phase concentration 

  pt,      total pressure

  ex_ent,  excess enthalpy

  ex_fen,  excess free energy

           (energies in kcal/mol, pressure in bar)

In addition, the CRS_INPUT file format for mixtures in DMol3/COSMO-RS
v3.9 is also different from that in the DMol3/COSMO-RS v3.8.  

              +++++++++++++++++++++++++++++++++++++++++++++++++

Hope this answers your questions.

Regards,

Noppawan Tanpipat

Molecular Simulations Inc.

At 09:47 AM 4/2/99 +0200, [email-masked] wrote:

>Hi,

>does anyone out there know how to use the CRS_INPUT file with the
Cerius2 3.8

>implementation of DMol3/COSMO-RS?

>Steven

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