Dear Experts,
I am trying to install amber22 with a plumed patch. My run cmake file is
like the one below.
Assume this is Linux:
cmake $AMBER_PREFIX/amber22_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber22 \
-DCOMPILER=GNU -DUSE_CONDA_LIBS=TRUE -DFORCE_INTERNAL_LIBS=arpack \
-DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=FALSE -DBUILD_QUICK=TRUE \
-- 3rd Party Libraries
-- ---building bundled:
-----------------------------------------------------
-- arpack - for fundamental linear algebra calculations
-- netcdf - for creating trajectory data files
-- netcdf-fortran - for creating trajectory data files from Fortran
-- fftw - used to do Fourier transforms very quickly
-- xblas - used for high-precision linear algebra calculations
-- boost - C++ support library
-- kmmd - Machine-learning molecular dynamics
-- tng_io - enables GROMACS tng trajectory input in cpptraj
-- nlopt - used to perform nonlinear optimizations
-- pnetcdf - used by cpptraj for parallel trajectory output
-- ---using installed:
------------------------------------------------------
-- blas - for fundamental linear algebra calculations
-- lapack - for fundamental linear algebra calculations
-- ucpp - used as a preprocessor for the NAB compiler
-- readline - enables an interactive terminal in cpptraj
-- zlib - for various compression and decompression tasks
-- libbz2 - for bzip2 compression in cpptraj
-- libm - for fundamental math routines if they are not contained in the C
library
-- mpi4py - MPI support library for MMPBSA.py
-- perlmol - chemistry library used by FEW
-- ---disabled: ------------------------------------------------
-- c9x-complex - used as a support library on systems that do not have C99
complex.h support
-- protobuf - protocol buffers library, used for communication with
external software in QM/MM
-- lio - used by Sander to run certain QM routines on the GPU
-- apbs - used by Sander as an alternate Poisson-Boltzmann equation solver
-- pupil - used by Sander as an alternate user interface
-- plumed - used as an alternate MD backend for Sander
-- mkl - alternate implementation of lapack and blas that is tuned for
speed
-- mbx - computes energies and forces for pmemd with the MB-pol model
-- libtorch - enables libtorch C++ library for tensor computation and
dynamic neural networks
I noticed that plumed is in the disabled section. I installed the plumed,
and the I set the path.
How can I patch plumed in amber22?
Tanking You
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Dec 05 2023 - 04:30:03 PST
