| version 1.64 | version 1.65 |
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| | NAMD 2.11 Release Announcement | | | NAMD 2.12b1 Release Announcement | |
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| December 22, 2015 | November 2, 2016 |
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| The Theoretical and Computational Biophysics Group at the University of | The Theoretical and Computational Biophysics Group at the University of |
| Illinois is proud to announce the public release of a new version of | Illinois is proud to announce the public release of a new version of |
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| distributed free of charge and includes source code. NAMD development | distributed free of charge and includes source code. NAMD development |
| is supported by the NIH National Institute of General Medical Sciences. | is supported by the NIH National Institute of General Medical Sciences. |
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| NAMD 2.11 has many advantages over NAMD 2.10, among these are: | NAMD 2.12b1 has many advantages over NAMD 2.11, among these are: |
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| - GPU-accelerated simulations up to twice as fast as NAMD 2.10 | - GPU-accelerated simulations up to three times as fast as NAMD 2.11 |
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| - Enhanced Tcl scripting of collective variables and "cv" command | - Improved vectorization and new kernels for Xeon Phi Knight's Landing |
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| - Collective variables module improvements including to histogram bias | - Improved scaling for large implicit solvent simulations |
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| - TclForces query total net forces for atom groups | |
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| - Replica-exchange multiplexing (fewer partitions than replicas) | |
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| - Tcl scripting multiple in-memory checkpoints | |
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| - Improved Tcl scripting multi-copy interface documentation | |
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| - Tcl scripting asynchronous multi-copy remote in-memory checkpoints | |
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| - Tcl scripting asynchronous multi-copy remote trajectory output | - Improved scaling for multi-threaded "smp" builds |
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| - Tcl scripting asynchronous multi-copy remote script evaluation | |
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| - Tcl scripting asynchronous multi-copy central work queue support | |
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| - Tcl scripting asynchronous multi-copy workflow-style programming | - Communication thread sleeps in single-process-per-replica smp runs |
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| - Improved minimization for Drude force field and rigid bonds | - Divide GPUs among replicas on host with "+devicesperreplica n" |
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| - Fix long-range LJ correction for systems larger than 11,000 atoms | - Shared-memory parallel calculation of collective variables |
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| - Improved long-range LJ correction with VDW force switching | - Tcl scripting of collective variables thermodynamic integration |
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| - Improved alchemical calculations with VDW force switching | - Constraints on probability distributions of collective variables |
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| - Pressure calculation with fixed atoms on GPU works as on CPU | - Collective variables module improvements including to histogram bias |
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| - Improved scaling for GPU-accelerated particle-mesh Ewald calculation | - Extended adaptive biasing force on-the-fly free energy estimator |
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| - Improved scaling for GPU-accelerated simulations | - Dynamic lambda scaling for alchemical work calculations |
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| - Improved scaling for multi-threaded "smp" builds | - Scaling of bonded terms in alchemical free energy calculations |
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| - Prevent running smp builds with one thread per process | - Properly scaled alchemical Lennard-Jones long-range corrections |
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| - Support trajectory files larger than 2GB on Windows | - Multigrator pressure and temperature control method |
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| - NVIDIA CUDA GPU-acceleration binaries for Mac OS X | - Retry after spurious EXDEV (Invalid cross-device link) output errors |
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| - Improved Intel Xeon Phi coprocessor support | - Ability to modify grid force scaling without restarting |
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| - Update to Charm++ 6.7.0 with improved multi-copy support | - Ability to reload molecular structure without restarting |
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| - Ignore ioformat statement in CHARMM topology and parameter files | - Optional Python scripting interface |
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| - Psfgen improvements including long resids and insertion codes | - QM/MM simulation via interfaces to ORCA and MOPAC |
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| - Psfgen package available in NAMD Tcl interpreter | - Update to Charm++ 6.7.1 |
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| Details at http://www.ks.uiuc.edu/Research/namd/2.11/features.html | Details at http://www.ks.uiuc.edu/Research/namd/2.12/features.html |
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| NAMD is available from http://www.ks.uiuc.edu/Research/namd/ | NAMD is available from http://www.ks.uiuc.edu/Research/namd/ |
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