Re: [AMBER] CPPTRAJ, Counting Per Residue Pair H-Bonding from Daniel Roe on 2022-03-30 (Amber Archive Mar 2022)

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 30 Mar 2022 20:44:26 -0400

::big sigh::

OSX is frustrating to develop for. Things that work in one version
tend to break in the next. I don't really have a mac myself so it's
hard to test these things.

That said, there's one more thing I can think of for you can try: use
the macAccelerate libs for Blas/lapack:

./configure --buildlibs -macAccelerate -fftw3 gnu

On Wed, Mar 30, 2022 at 8:22 PM Matthew Guberman-Pfeffer
<matthew.guberman-pfeffer.uconn.edu> wrote:
>
> That variable is defined, and I see stuff related to blas/lapack in that directory, so I gave it a try. Now I get:
>
> (AmberTools20) cpptraj >> ./configure --buildlibs --with-blas=$AMBERHOME --with-lapack=$AMBERHOME -fftw3 gnu
> blas specified: /opt/anaconda3/envs/AmberTools20
> lapack specified: /opt/anaconda3/envs/AmberTools20
> fftw3 enabled.
> C++ compiler (CXX) set to x86_64-apple-darwin13.4.0-clang++
> C compiler (CC) set to x86_64-apple-darwin13.4.0-clang
> Fortran compiler (FC) set to /opt/anaconda3/envs/AmberTools20/bin/x86_64-apple-darwin13.4.0-gfortran
>
> Testing C++ compiler: OK
> Testing C compiler: OK
> Testing Fortran compiler: OK
> Testing basic C++11 support: OK
> Testing system headers for C++11 support: OK
> Enabled libraries will be built if not present.
> Checking BZLIB: OK
> Checking ZLIB: OK
> Checking NetCDF: Checking for bundled NetCDF: OK
> dyld: Library not loaded: @rpath/libopenblas.0.dylib
> Referenced from: /Users/matthewguberman-pfeffer/PersonalDIR/Desktop/Programs/cpptraj/./testp
> Reason: image not found
> ./configure: line 479: 33841 Abort trap: 6 ./testp > prog.out
>
> Error: Run of test program failed, compiled with: x86_64-apple-darwin13.4.0-clang++ -Wall -O3 -march=core2 -mtune=haswell -mssse3 -ftree-vectorize -fPIC -fPIE -fstack-protector-strong -O2 -pipe -stdlib=libc++ -fvisibility-inlines-hidden -std=c++14 -fmessage-length=0 -isystem /opt/anaconda3/envs/AmberTools20/include -std=gnu++11 -o testp testp.cpp -L/opt/anaconda3/envs/AmberTools20/lib -llapack -L/opt/anaconda3/envs/AmberTools20/lib -lblas -lgfortran -L/usr/local/opt/lapack/lib
>
>
> Best,
> Matthew
>
>
> > On Mar 30, 2022, at 8:14 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> >
> > *Message sent from a system outside of UConn.*
> >
> >
> > OK - seems like OSX makes it a pain to build lapack. Try this
> > (assuming AMBERHOME is set and AMBERHOME/lib contains blas/lapack):
> >
> > ./configure --buildlibs --with-blas=$AMBERHOME
> > --with-lapack=$AMBERHOME -fftw3 gnu
> >
> > On Wed, Mar 30, 2022 at 7:36 PM Matthew Guberman-Pfeffer
> > <matthew.guberman-pfeffer.uconn.edu> wrote:
> >>
> >> Yes, here’s the file attached.
> >>
> >>
> >>> On Mar 30, 2022, at 7:31 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> >>>
> >>> *Message sent from a system outside of UConn.*
> >>>
> >>>
> >>> Are there any errors in
> >>> /Users/matthewguberman-pfeffer/PersonalDIR/Desktop/Programs/cpptraj/lapack_compile.log
> >>> ?
> >>>
> >>> On Wed, Mar 30, 2022 at 7:12 PM Matthew Guberman-Pfeffer
> >>> <matthew.guberman-pfeffer.uconn.edu> wrote:
> >>>>
> >>>> I downloaded from that link now. If I try with clang, I get:
> >>>>
> >>>> fftw3 enabled.
> >>>> C++ compiler (CXX) set to x86_64-apple-darwin13.4.0-clang++
> >>>> C compiler (CC) set to x86_64-apple-darwin13.4.0-clang
> >>>> Fortran compiler (FC) set to /opt/anaconda3/envs/AmberTools20/bin/x86_64-apple-darwin13.4.0-gfortran
> >>>>
> >>>> Testing C++ compiler: OK
> >>>> Testing C compiler: OK
> >>>> Testing Fortran compiler: OK
> >>>> Testing basic C++11 support: OK
> >>>> Testing system headers for C++11 support: OK
> >>>> Testing clang C++/Fortran linking: dyld: Library not loaded: @rpath/libgfortran.5.dylib
> >>>> Referenced from: /Users/matthewguberman-pfeffer/PersonalDIR/Desktop/Programs/cpptraj/./testp
> >>>> Reason: image not found
> >>>> ./configure: line 479: 23112 Abort trap: 6 ./testp > prog.out
> >>>>
> >>>> Error: Run of test program failed, compiled with: x86_64-apple-darwin13.4.0-clang++ -o testp testc.o testf.o -L/opt/anaconda3/envs/AmberTools20/lib/gcc/x86_64-apple-darwin13.4.0/9.3.0/../../../ -lgfortran -L/usr/local/opt/lapack/lib
> >>>>
> >>>> If I try with GNU, I get:
> >>>> (AmberTools20) cpptraj >> ./configure -fftw3 --buildlibs gnu
> >>>> fftw3 enabled.
> >>>> C++ compiler (CXX) set to x86_64-apple-darwin13.4.0-clang++
> >>>> C compiler (CC) set to x86_64-apple-darwin13.4.0-clang
> >>>> Fortran compiler (FC) set to /opt/anaconda3/envs/AmberTools20/bin/x86_64-apple-darwin13.4.0-gfortran
> >>>>
> >>>> Testing C++ compiler: OK
> >>>> Testing C compiler: OK
> >>>> Testing Fortran compiler: OK
> >>>> Testing basic C++11 support: OK
> >>>> Testing system headers for C++11 support: OK
> >>>> Enabled libraries will be built if not present.
> >>>> Checking BZLIB: OK
> >>>> Checking ZLIB: OK
> >>>> Checking NetCDF: Checking for bundled NetCDF: Downloading netcdf...
> >>>> --2022-03-30 19:10:26-- https://nam10.safelinks.protection.outlook.com/?url=ftp%3A%2F%2Fftp.unidata.ucar.edu%2Fpub%2Fnetcdf%2Fnetcdf-4.6.1.tar.gz&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=Hx%2B6pjydDRwR%2BaT7LtWySFiLhGaCkvkjwAHqUM7l%2FY8%3D&reserved=0
> >>>> => ‘netcdf-4.6.1.tar.gz’
> >>>> Resolving ftp.unidata.ucar.edu (ftp.unidata.ucar.edu)... 128.117.149.10
> >>>> Connecting to ftp.unidata.ucar.edu (ftp.unidata.ucar.edu)|128.117.149.10|:21... connected.
> >>>> Logging in as anonymous ... Logged in!
> >>>> ==> SYST ... done. ==> PWD ... done.
> >>>> ==> TYPE I ... done. ==> CWD (1) /pub/netcdf ... done.
> >>>> ==> SIZE netcdf-4.6.1.tar.gz ... 5693557
> >>>> ==> PASV ... done. ==> RETR netcdf-4.6.1.tar.gz ... done.
> >>>> Length: 5693557 (5.4M) (unauthoritative)
> >>>>
> >>>> netcdf-4.6.1.tar.gz 100%[=====================================================================================================================>] 5.43M 2.25MB/s in 2.4s
> >>>>
> >>>> 2022-03-30 19:10:29 (2.25 MB/s) - ‘netcdf-4.6.1.tar.gz’ saved [5693557]
> >>>>
> >>>> Unpacking netcdf...
> >>>> Configuring netcdf... Success.
> >>>> ./get_library.sh: line 183: nproc: command not found
> >>>> MAKE_COMMAND is not set; set to 'make -j6'
> >>>> Compiling netcdf (may be time-consuming)... Success.
> >>>> Checking built NetCDF: OK
> >>>> Checking LAPACK/BLAS: Checking for bundled LAPACK/BLAS: Downloading lapack...
> >>>> --2022-03-30 19:11:02-- https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FReference-LAPACK%2Flapack%2Farchive%2Fv3.9.0.tar.gz&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=ejhM7ExI01839847xz%2B0V2%2BzwqcbeGfALCQAQb3%2FRwY%3D&reserved=0
> >>>> Resolving github.com (github.com)... 140.82.113.4
> >>>> Connecting to github.com (github.com)|140.82.113.4|:443... connected.
> >>>> HTTP request sent, awaiting response... 302 Found
> >>>> Location: https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fcodeload.github.com%2FReference-LAPACK%2Flapack%2Ftar.gz%2Frefs%2Ftags%2Fv3.9.0&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=9nLcQksYhTWoI9CWI90DT2157BfVrHHOOdX9J%2F9Uok4%3D&reserved=0 [following]
> >>>> --2022-03-30 19:11:02-- https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fcodeload.github.com%2FReference-LAPACK%2Flapack%2Ftar.gz%2Frefs%2Ftags%2Fv3.9.0&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=9nLcQksYhTWoI9CWI90DT2157BfVrHHOOdX9J%2F9Uok4%3D&reserved=0
> >>>> Resolving codeload.github.com (codeload.github.com)... 140.82.114.9
> >>>> Connecting to codeload.github.com (codeload.github.com)|140.82.114.9|:443... connected.
> >>>> HTTP request sent, awaiting response... 200 OK
> >>>> Length: unspecified [application/x-gzip]
> >>>> Saving to: ‘v3.9.0.tar.gz’
> >>>>
> >>>> v3.9.0.tar.gz [ <=> ] 7.18M 5.04MB/s in 1.4s
> >>>>
> >>>> 2022-03-30 19:11:04 (5.04 MB/s) - ‘v3.9.0.tar.gz’ saved [7534567]
> >>>>
> >>>> Unpacking lapack...
> >>>> Configuring lapack... (using generated make.inc) Success.
> >>>> ./get_library.sh: line 183: nproc: command not found
> >>>> MAKE_COMMAND is not set; set to 'make -j6'
> >>>> Compiling lapack (may be time-consuming)... Build failed.
> >>>> Check /Users/matthewguberman-pfeffer/PersonalDIR/Desktop/Programs/cpptraj/lapack_compile.log for errors.
> >>>> Error: Building LAPACK/BLAS failed.
> >>>>
> >>>>
> >>>>
> >>>> Best,
> >>>> Matthew
> >>>>> On Mar 30, 2022, at 7:05 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> >>>>>
> >>>>> *Message sent from a system outside of UConn.*
> >>>>>
> >>>>>
> >>>>> Hi,
> >>>>>
> >>>>> On Wed, Mar 30, 2022 at 4:59 PM Matthew Guberman-Pfeffer
> >>>>> <matthew.guberman-pfeffer.uconn.edu> wrote:
> >>>>>> Error: Unrecognized Option '—buildlibs'. Use '-h' or '--help' for help.
> >>>>>
> >>>>> This indicates you're using an older version. Make sure you're using
> >>>>> the GitHub version (https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FAmber-MD%2Fcpptraj&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=FS5FKA4TwHqkAPJcnwdgMVPHGcDkJ45yeZ%2FVlbDCnXc%3D&reserved=0); this is the
> >>>>> only version with the new hbond matrix functionality.
> >>>>>
> >>>>> Once you've got the GitHub version, try
> >>>>>
> >>>>> ./configure -fftw3 --buildlibs clang
> >>>>>
> >>>>> Since it seems like you have clang and not GNU compilers.
> >>>>>
> >>>>> -Dan
> >>>>>
> >>>>>>
> >>>>>> Then, I tried:
> >>>>>> (AmberTools20) cpptraj >> ./configure -fftw3 gnu
> >>>>>> fftw3 enabled.
> >>>>>> C++ compiler (CXX) set to x86_64-apple-darwin13.4.0-clang++
> >>>>>> C compiler (CC) set to x86_64-apple-darwin13.4.0-clang
> >>>>>> Fortran compiler (FC) set to /opt/anaconda3/envs/AmberTools20/bin/x86_64-apple-darwin13.4.0-gfortran
> >>>>>>
> >>>>>> Testing C++ compiler: OK
> >>>>>> Testing C compiler: OK
> >>>>>> Testing Fortran compiler: OK
> >>>>>> Testing basic C++11 support: OK
> >>>>>> Testing system headers for C++11 support: OK
> >>>>>> Checking BZLIB: OK
> >>>>>> Checking ZLIB: OK
> >>>>>> Checking NetCDF: Checking for bundled NetCDF: OK
> >>>>>> Checking LAPACK/BLAS: Checking for bundled LAPACK/BLAS: Should CPPTRAJ attempt to build its own lapack? {y|n}: y
> >>>>>> Configuring lapack... (using generated make.inc) Success.
> >>>>>> ./get_library.sh: line 183: nproc: command not found
> >>>>>> MAKE_COMMAND is not set; set to 'make -j6'
> >>>>>> Compiling lapack (may be time-consuming)... Build failed.
> >>>>>> Check /Users/matthewguberman-pfeffer/PersonalDIR/Desktop/Programs/cpptraj/lapack_compile.log for errors.
> >>>>>> Error: Building LAPACK/BLAS failed.
> >>>>>>
> >>>>>> Best,
> >>>>>> Matthew
> >>>>>>
> >>>>>>
> >>>>>>> On Mar 30, 2022, at 4:54 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> >>>>>>>
> >>>>>>> *Message sent from a system outside of UConn.*
> >>>>>>>
> >>>>>>>
> >>>>>>> Hi,
> >>>>>>>
> >>>>>>> Try configure -fftw3 —buildlibs gnu
> >>>>>>>
> >>>>>>> -Dan
> >>>>>>>
> >>>>>>> On Wed, Mar 30, 2022 at 4:40 PM Matthew Guberman-Pfeffer <
> >>>>>>> matthew.guberman-pfeffer.uconn.edu> wrote:
> >>>>>>>
> >>>>>>>> Hi Dan,
> >>>>>>>>
> >>>>>>>> Thanks! I tried to install cpptraj from GitHub on my Mac, but had the
> >>>>>>>> below errors:
> >>>>>>>>
> >>>>>>>> I tried ./configure gnu -amberlib and got the below error:
> >>>>>>>>
> >>>>>>>> C++ compiler (CXX) set to x86_64-apple-darwin13.4.0-clang++
> >>>>>>>> C compiler (CC) set to x86_64-apple-darwin13.4.0-clang
> >>>>>>>> Fortran compiler (FC) set to
> >>>>>>>> /opt/anaconda3/envs/AmberTools20/bin/x86_64-apple-darwin13.4.0-gfortran
> >>>>>>>>
> >>>>>>>> Testing C++ compiler: OK
> >>>>>>>> Testing C compiler: OK
> >>>>>>>> Testing Fortran compiler: OK
> >>>>>>>> Testing basic C++11 support: OK
> >>>>>>>> Testing system headers for C++11 support: OK
> >>>>>>>> Using blas from /opt/anaconda3/envs/AmberTools20
> >>>>>>>> Using lapack from /opt/anaconda3/envs/AmberTools20
> >>>>>>>> Using netcdf from /opt/anaconda3/envs/AmberTools20
> >>>>>>>> Warning: Cannot link 'lapack' statically.
> >>>>>>>> Warning: Cannot link 'blas' statically.
> >>>>>>>> Checking BZLIB: OK
> >>>>>>>> Checking ZLIB: OK
> >>>>>>>> Checking NetCDF: Failed.
> >>>>>>>> Error: NetCDF build/link failed:
> >>>>>>>> x86_64-apple-darwin13.4.0-clang++ -Wall -O3 -march=core2
> >>>>>>>> -mtune=haswell -mssse3 -ftree-vectorize -fPIC -fPIE
> >>>>>>>> -fstack-protector-strong -O2 -pipe -stdlib=libc++
> >>>>>>>> -fvisibility-inlines-hidden -std=c++14 -fmessage-length=0 -isystem
> >>>>>>>> /opt/anaconda3/envs/AmberTools20/include -std=gnu++11 -
> >>>>>>>> I/opt/anaconda3/envs/AmberTools20/include -o testp testp.cpp
> >>>>>>>> /opt/anaconda3/envs/AmberTools20/lib/libnetcdf.a
> >>>>>>>> -L/usr/local/opt/lapack/lib
> >>>>>>>> Error: Error message follows:
> >>>>>>>> Error: Undefined symbols for architecture x86_64:
> >>>>>>>>
> >>>>>>>> I tried ./configure gnu and got the below error:
> >>>>>>>>
> >>>>>>>> C++ compiler (CXX) set to x86_64-apple-darwin13.4.0-clang++
> >>>>>>>> C compiler (CC) set to x86_64-apple-darwin13.4.0-clang
> >>>>>>>> Fortran compiler (FC) set to
> >>>>>>>> /opt/anaconda3/envs/AmberTools20/bin/x86_64-apple-darwin13.4.0-gfortran
> >>>>>>>>
> >>>>>>>> Testing C++ compiler: OK
> >>>>>>>> Testing C compiler: OK
> >>>>>>>> Testing Fortran compiler: OK
> >>>>>>>> Testing basic C++11 support: OK
> >>>>>>>> Testing system headers for C++11 support: OK
> >>>>>>>> Checking BZLIB: OK
> >>>>>>>> Checking ZLIB: OK
> >>>>>>>> Checking NetCDF: Checking for bundled NetCDF: OK
> >>>>>>>> Checking LAPACK/BLAS: Checking for bundled LAPACK/BLAS: Should
> >>>>>>>> CPPTRAJ attempt to build its own lapack? {y|n}: y
> >>>>>>>> Configuring lapack... (using generated make.inc) Success.
> >>>>>>>> ./get_library.sh: line 183: nproc: command not found
> >>>>>>>> MAKE_COMMAND is not set; set to 'make -j6'
> >>>>>>>> Compiling lapack (may be time-consuming)... Build failed.
> >>>>>>>> Check
> >>>>>>>> /Users/matthewguberman-pfeffer/PersonalDIR/Desktop/Programs/cpptraj/lapack_compile.log
> >>>>>>>> for errors.
> >>>>>>>> Error: Building LAPACK/BLAS failed.
> >>>>>>>>
> >>>>>>>> Best,
> >>>>>>>> Matthew
> >>>>>>>>
> >>>>>>>>
> >>>>>>>>
> >>>>>>>>> On Mar 30, 2022, at 3:27 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> >>>>>>>>>
> >>>>>>>>> *Message sent from a system outside of UConn.*
> >>>>>>>>>
> >>>>>>>>>
> >>>>>>>>> Hi,
> >>>>>>>>>
> >>>>>>>>> I recently added this feature to GitHub cpptraj (version 6.4.5). Let
> >>>>>>>>> me know if it works for you if you get a chance to try it. More
> >>>>>>>>> details here:
> >>>>>>>> https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FAmber-MD%2Fcpptraj%2Fpull%2F960&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=s7aDozCINDjH34zYTbD0RRBAdZ5ztl0kv71tkQwhf64%3D&reserved=0
> >>>>>>>>>
> >>>>>>>>> -Dan
> >>>>>>>>>
> >>>>>>>>> On Wed, Mar 16, 2022 at 9:45 AM Matthew Guberman-Pfeffer
> >>>>>>>>> <matthew.guberman-pfeffer.uconn.edu> wrote:
> >>>>>>>>>>
> >>>>>>>>>> Dear Amber Community,
> >>>>>>>>>>
> >>>>>>>>>> I need to quantify the total number of H-bonds for each pair of
> >>>>>>>> residues in my protein. That would mean a 1321 x 1321 matrix. I am having
> >>>>>>>> trouble in writing a bash script to process the CPPTRAJ hbond output (e.g.
> >>>>>>>> All.UU.avg.dat) to compute each matrix element. I’ve thought of running
> >>>>>>>> CPPTRAJ for every possible pair of donormask and acceptormask, but this is
> >>>>>>>> truly an ugly brute-force approach. Does anyone have suggestions on how I
> >>>>>>>> can compute the total number of H-bonds between each pair of residues?
> >>>>>>>>>>
> >>>>>>>>>> Best,
> >>>>>>>>>> Matthew
> >>>>>>>>>>
> >>>>>>>>>>
> >>>>>>>>>>
> >>>>>>>>>>
> >>>>>>>>>> _______________________________________________
> >>>>>>>>>> AMBER mailing list
> >>>>>>>>>> AMBER.ambermd.org
> >>>>>>>>>>
> >>>>>>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>>>>>>>
> >>>>>>>>> _______________________________________________
> >>>>>>>>> AMBER mailing list
> >>>>>>>>> AMBER.ambermd.org
> >>>>>>>>>
> >>>>>>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>>>>>>
> >>>>>>>> _______________________________________________
> >>>>>>>> AMBER mailing list
> >>>>>>>> AMBER.ambermd.org
> >>>>>>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>>>>>>
> >>>>>>> _______________________________________________
> >>>>>>> AMBER mailing list
> >>>>>>> AMBER.ambermd.org
> >>>>>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>>>>
> >>>>>> _______________________________________________
> >>>>>> AMBER mailing list
> >>>>>> AMBER.ambermd.org
> >>>>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>>>
> >>>>> _______________________________________________
> >>>>> AMBER mailing list
> >>>>> AMBER.ambermd.org
> >>>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>>
> >>>> _______________________________________________
> >>>> AMBER mailing list
> >>>> AMBER.ambermd.org
> >>>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>>
> >>> _______________________________________________
> >>> AMBER mailing list
> >>> AMBER.ambermd.org
> >>> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >>
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=04%7C01%7C%7C7d9c1e530f7d419d242c08da12ab8c1f%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637842825247291682%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=oLPiIKvXMofZxp5p%2B%2FJ9uYGsL0kmtvQeVxfJUUQ1lV8%3D&reserved=0
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

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Received on Wed Mar 30 2022 - 18:00:03 PDT