The general overlap radius specified in the input file is low enough to guarantee that Widom insertions with significant widom_var values are not flagged as having overlap, but there are many Widom insertions with insignificant widom_var that are not flagged as overlap by the general overlap radius because different atoms have different sizes and the minimum intermolecular atomic separation that can be found between two atoms in any Widom insertion with significant widom_var depends on the identity of the two atoms.
Therefore, it would be beneficial to make Cassandra able to use a relatively short Widom insertion simulation to estimate overlap radii that are specific to each pair of atom identities that can possibly interact in an intermolecular context during a Widom insertion such that no more than a given tolerance fraction of the total widom_var sum may be lost by flagging overlaps with these overlap radii. Cassandra should also be able to read these estimated overlap radii from a file and use them to detect overlap during a larger Widom insertion simulation to increase speed.
It would also be beneficial to make Cassandra able to compute atom type pair-specific overlap radii from a given maximum desired single-atompair intermolecular energy the user is confident is larger than any single-atompair intermolecular energy that can be found in any Widom insertion with significant widom_var. Cassandra should be able to use this method while estimating atompair-specific overlap radii.
The general overlap radius specified in the input file is low enough to guarantee that Widom insertions with significant
widom_varvalues are not flagged as having overlap, but there are many Widom insertions with insignificantwidom_varthat are not flagged as overlap by the general overlap radius because different atoms have different sizes and the minimum intermolecular atomic separation that can be found between two atoms in any Widom insertion with significantwidom_vardepends on the identity of the two atoms.Therefore, it would be beneficial to make Cassandra able to use a relatively short Widom insertion simulation to estimate overlap radii that are specific to each pair of atom identities that can possibly interact in an intermolecular context during a Widom insertion such that no more than a given tolerance fraction of the total
widom_varsum may be lost by flagging overlaps with these overlap radii. Cassandra should also be able to read these estimated overlap radii from a file and use them to detect overlap during a larger Widom insertion simulation to increase speed.It would also be beneficial to make Cassandra able to compute atom type pair-specific overlap radii from a given maximum desired single-atompair intermolecular energy the user is confident is larger than any single-atompair intermolecular energy that can be found in any Widom insertion with significant
widom_var. Cassandra should be able to use this method while estimating atompair-specific overlap radii.