Hi,
I am trying to do geometry optimization of ZIF-8 (file attached) with COMPASS force field with Forcite but getting error:
Convergence tolerance:
Energy : 0.001 kcal/mol
Force : 0.5 kcal/mol/A
Maximum number of iterations : 500
Motion groups rigid : NO
---- Energy parameters ----
Forcefield : COMPASS (Version 2.8)
Charges : Forcefield assigned
Electrostatic terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 12.5 A
Spline width : 1 A
Buffer width : 0.5 A
van der Waals terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 12.5 A
Spline width : 1 A
Buffer width : 0.5 A
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
The typing engine has failed to calculate a forcefield type for 6 particles.
Try using a different forcefield or assign types manually (and remember to turn off the automatic calculation of forcefield types).
Unable to calculate energy and gradients.
Geometry optimization finished with an error condition.
But COMPASS ff can be used to optimize this system is reported in the literature. can some one help me?.
Regards
hakkim
I am trying to do geometry optimization of ZIF-8 (file attached) with COMPASS force field with Forcite but getting error:
Convergence tolerance:
Energy : 0.001 kcal/mol
Force : 0.5 kcal/mol/A
Maximum number of iterations : 500
Motion groups rigid : NO
---- Energy parameters ----
Forcefield : COMPASS (Version 2.8)
Charges : Forcefield assigned
Electrostatic terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 12.5 A
Spline width : 1 A
Buffer width : 0.5 A
van der Waals terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 12.5 A
Spline width : 1 A
Buffer width : 0.5 A
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
Unable to calculate the ForcefieldType for particle 'Zn'
The typing engine has been unable to assign a forcefield type.
No typing rules found that match (except the wildcard '?').
The typing engine has failed to calculate a forcefield type for 6 particles.
Try using a different forcefield or assign types manually (and remember to turn off the automatic calculation of forcefield types).
Unable to calculate energy and gradients.
Geometry optimization finished with an error condition.
But COMPASS ff can be used to optimize this system is reported in the literature. can some one help me?.
Regards
hakkim
