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Hello,
I am very interested in using htmd to run some adaptive sampling simulations.
However, the examples I have seen on adaptive sampling seem to deal only with ACEMD on a local GPU cluster.
I wo…
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Hello,
Has anyone tried to implement Wolf method to replace ewald sum in electrostatic interaction ? Is it possible to implement in using CustomNonbondedForce ?
Thanks,
Omkar
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Hi,
I've seen some slides showing very impressive compression ratio for dtype of integer. However, the ratio for `float32` is not that significant.
``` python
In [40]: a
Out[40]:
carray((6000, 17443…
hainm updated
7 years ago
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We should add a struct and computation for truncated intermolecular pair potentials with long range corrections.
In Monte-Carlo (MC) simulations we often use potential functions that are truncated at…
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Hi,
I've just done a fresh compile of sire on a new system running ubuntu 14.04
./compile_sire.sh
(...)
force copying files from /home/julien/sire.app/pkgs/sire-2015.0.0/share/Sire to /home/julien/…
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In the framework of an EU project (that pays @grhawk !) we have to release a beta of "i-PI 2.0" by the end of August so I wanted to discuss (particularly with @OndrejMarsalek ) how to do this properly…
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i'm attempting to build NAMD with OpenMPI & GCC under Easybuild 2.5 and i found the following issue... a build arg (`-auto`) is passed to mpif90... this would be fine for intel fortran compilers but …
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Most of the Java port is done, but performance is currently horrible. This is issue is for tracking commits related to performance optimizations.
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Example available here:
julien@node009:~/projects/somd/SAMPL/reference/phenol/cyc/run001-short/vanish/output$ pwd
/home/julien/projects/somd/SAMPL/reference/phenol/cyc/run001-short/vanish/output
jul…
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This is a big issue, and I have been thinking a bit around it.
# Requirements
1. We need input files, because not every one wants to write code just to run a simulation;
2. We need nice input files, w…