GOMC
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GOMC-WSU
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
Brad's script offers the option of only running NAMD on box 0 in GEMC, but GOMC requires a xst and dcd file for both boxes. This requirement should be relaxed.
**Is your feature request related to a problem? Please describe.** We are drawing molecules randomly with replacement, so if we would like to fix the solvent and only try swapping...
**Is your feature request related to a problem? Please describe.** For simulating heterogeneous systems, it's not efficient to perform molecule transfer move (swap) on the whole simulation box. Random trial...
**Is your feature request related to a problem? Please describe.** In GOMC 2.7, the GPU device is set automatically, by finding a device with fastest **Peak memory clock frequency**. User...
**Describe the bug** The checkpoint code uses a union structure for binary output of the integer values used for a checkpoint. This union structure is pairing a 32-bit unsigned integer...
**Is your feature request related to a problem? Please describe.** No. It is a performance optimization. **Describe the solution you'd like** CUDA 11 allows link time optimization, which among other...
-The Issue I am attempting to simulate an NVT (and eventually NPT and GCMC) ensemble containing an amorphous polymer that uses the OPLSAA force field. Upon running the GPU version...
We've made a lot of improvements in how we handle errors on reading input files, but we still need to get better. This simulation returns an error: `Reading from CHARMM-Style...
GOMC version 2.6, compiled with Intel 19.1 on Centos 7.3. Segmentation fault observed when reading the attached restart files. Loading other restart files works ok. If these input files (PDB/PSF)...
Hello GOMC community! **Describe the bug** I'm running an NPT simulation for an S protein and got a segmentation fault while reading the PSF file. Please find the error message...
