CHARMM c30b1 eef1.doc

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                        Effective Energy Function 1

     EEF1 is an effective energy function combining the CHARMM 19 polar
hydrogen energy function (with certain modifications, see below)
with an excluded volume implicit solvation model.  The solvation model
is similar in spirit to the Atomic Solvation Parameter approach, but
does not use surface areas and is therefore much faster. Latest
benchmarks say that simulations with EEF1 take about 50% longer
than the corresponding vacuum simulation.

     The solvation model assumes that the solvation free energy of each 
group is equal to the solvation free energy of that group in a small
model compound less the amount of solvation it loses due to solvent
exclusion by other atoms of the macromolecule around it. The exclusion
effect of nearest and next-nearest neighbors (1-2 and 1-3 interactions)
are neglected because such neighbors also exist in small model compounds.
The CHARMM nonbonded atom and exlusion lists are used for the solvation

     Because not only DG but also DH and DCp data are available, we
can calculate the solvation free energy at different temperatures.
This calculation assumes a DCp independent of temperature.
Therefore extrapolation to temperatures very different from 300 K
is not reliable.

     EEF1 refers not only to the implicit solvation model but also to
the specific modifications and nonbonded options used in CHARMM.
The nonbonded options must be: ctonnb 7. ctofnb 9. cutnb 10. group rdie
(see example file below).

Three files are needed to use EEF1:
  toph19_eef1.inp : This is a modification of toph19.inp where ionic
		      sidechains and termini are neutralized and contains
		      an extra parameter type (CR)
  param19_eef1.inp: This is a modification of param19.inp which includes
                      the extra parameter type (CR)
  solvpar.inp     : This file contains the solvation parameters

	When the INTE command is used with EEF1, the number listed under 
ASP is the amount of solvation free energy that is excluded between the 
two atom selections. For example, the INTE between atom A and atom B will
give the amount of solvation A loses due to B plus the amount B loses due
to A.  The command "INTE sele all end" will give the amount of solvation free
energy excluded, not the total solvation free energy of all atoms.  That
is, it is not equivalent to "ENERGY".

	EEF1 can be used with images. In that case the ASP energy term
refers to the solvation free energy of the primary atoms.  This is usually
less negative than when images are not present, because image atoms exclude
some solvation free energy from the primary atoms.

        EEF1 is compatible with the BYCC non-bonded option and the NBACtive
command, so that the calculation of non-bonded and solvation energy terms 
can be limited to specific subsets of atoms in the system.

	The analytical expression of the second derivative matrix of the
EEF1 potential has now been added. Thus, the normal modes, for example, 
can now be calculated analytically. 

* Menu:

* Syntax::         Syntax of the EEF1 commands
* References::     Useful references    
* Example::        Input file 

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                            Syntax for EEF1 

     There are only two EEF1 commands:

         EEF1 SETUP [TEMP real] UNIT int NAME solv_param_file
         EEF1 PRINT

     The first sets up the solvation calculation by giving TEMP
and reading in the solvation parameters. And the second 
prints out the solvation of each group. The solvation energy
is stored in ETERM(ASP) and reported under the name "ASP".
Obviously, it makes no sense to use both ASP and EEF1.
If one wants to skip the solvation term after one has set it
up, one can issue the command SKIP ASP.

 TEMP   is the temperature to which the solvation parameters refer to
        (default is 298.15). Note that this is unrelated to the 
        temperature at which one runs dynamics. It just determines 
        the solvation free energy parameter values.
 PRINT  prints out the solvation free energy of each atom/group 
        as well as the solvation enthalpy and heat capacity

File: EEF1 ]-[ Node: References
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 [1]  T. Lazaridis and M. Karplus, Effective energy function for
      proteins in solution, Proteins, 35:133-152 (1999) 

 [2]  T. Lazaridis and M. Karplus, Discrimination of the native from
      misfolded protein models with an energy function including 
      implicit solvation, J. Mol. Biol., 288:477-487 (1999)

 [3]  T. Lazaridis and M. Karplus, "New View of Protein Folding 
      reconciled with the Old through Multiple Unfolding Simulations", 
      Science, 278:1928 (1997)

File: EEF1 ]-[ Node: Example
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* Example file for EEF1

open read card unit 3 name toph19_eef1.inp
read rtf unit 3 card
close unit 3

open read card unit 3 name param19_eef1.inp
read para unit 3 card 
close unit 3

open read unit 3 card name filename.crd
read seque coor unit 3
close unit 3

generate main setup

open read unit 2 card name filename.crd
read coor card unit 2 
close unit 2

! The nonbonded options below are part of the model

eef1 setup temp 298.15 unit 93 name solvpar.inp
update ctonnb 7. ctofnb 9. cutnb 10. group rdie

mini abnr nstep 300

!This command prints out solvation free energy for each atom
eef1 print

dynamics verlet timestep 0.002 nstep 1000 nprint 100 iprfrq 100 -
      firstt 240 finalt 300 twindh 10.0 ieqfrq 200 ichecw 1 -
      iasors 0 iasvel 1 inbfrq 20

inte sele resid 2 end sele resid 19 end

!the command below is not equivalent to energy 
inte sele all end

skip asp


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