We present a {flexible|versatile} and {efficient|effective} framework for multiscale modeling in computational chemistry (MiMiC). {It is|It’s|It really is|It truly is|It can be|It is actually} {based on|according to|depending on|determined by} a multiple-program multiple-data (MPMD) model with loosely coupled {programs|applications}. {Fast|Quick|Quickly|Rapidly|Rapid|Speedy} {data|information} exchange {between|in between|among|amongst|involving} {programs|applications} is {achieved|accomplished} {through|via|by means of|by way of} {the use of|the usage of} MPI intercommunicators. This {allows|enables|permits|makes it possible for} exploiting the {existing|current} parallelization {strategies|methods|techniques|approaches|tactics} {used|utilized|employed|utilised|applied|made use of} by the coupled {programs|applications} {while|whilst|although|even though|when|though} {maintaining|sustaining|preserving|keeping} a {high|higher} degree of flexibility. MiMiC has been {used|utilized|employed|utilised|applied|made use of} {in a|inside a|within a} new electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) implementation coupling the {highly|extremely|very|hugely} {efficient|effective} CPMD and GROMACS {programs|applications} {but it|however it|nevertheless it} {can also|may also|also can} be extended {to use|to make use of|to utilize|to work with} other {programs|applications}. The framework {can also|may also|also can} be utilized to extend the partitioning {of the|from the|in the|on the|with the|of your} {system|method|program|technique} into {several|a number of|numerous|many|various|quite a few} domains {that can|that may|that will|that could|which will|which can} be treated {using|utilizing|making use of|employing|working with|applying} {different|various|distinct|diverse|unique|distinctive} models, {such as|like|including|for example|for instance|which include} models {based on|according to|depending on|determined by} wavefunction or density functional theory {as well|also|too|at the same time} as coarse-graining and continuum models. The new QM/MM implementation treats long-range electrostatic QM-MM interactions {through|via|by means of|by way of} the multipoles {of the|from the|in the|on the|with the|of your} QM subsystem which substantially reduces the computational {cost|price|expense} {without|with out|without having|with no|devoid of|without the need of} loss of accuracy {compared to|in comparison to|in comparison with|when compared with} an {exact|precise} {treatment|therapy|remedy}. This enables QM/MM molecular dynamics (MD) simulations of {very|extremely|really|quite|incredibly|pretty} {large|big|huge|massive|substantial|significant} systems. Formula of 55750-62-4 Buy1879959-77-9 PMID:23600560
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