Hi Experts,
This is a long-ish e-mail so thank you very much for your time
I am using the GROMACS compatible charmm36 forcefield for
betapeptides described here:
https://gitlab.com/awacha/charmm-beta.ff
In merged.rtp I have redefined the MYR residue hoping I could link it to
the N-terminus of my
GROMACS is written by:
Emile Apol Rossen Apostolov Paul Bauer Herman J.C.
Berendsen
Par BjelkmarAldert van Buuren Rudi van Drunen Anton Feenstra
Gerrit GroenhofAleksei Iupinov Christoph Junghans Anca Hamuraru
Vincent Hindriksen
The new version from March 2020.1 is buggy. Try version 2020. There is another
bug in multidimensional array ...
Alex
On Mar 13, 2020 1:54 PM, xuan Zhang wrote:
Hi,
When I install the Gromacs on Linux, the cmake occurs error like below. I
am a newer on this software. I appreciate very much tha
For that error you may use normal and better Intel compiler or gcc above 6.3.
The 2020.1 compiles well after correcting stupid bug in multidimensional array
routine and with use of Intel 19 and gcc above 6. I use 7.3
Your compiler is too old to support C++14 but there other problem as well
Alex
Hi，
For now, I have added the compiler to cmake and it works. But in the
*make *step,
the errors were shown as below. Thank you very much.
Best regards,
Xuan
src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make:79: recipe for target
'src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.
I started another run to check exchanges after letting the systems
equilibrate more. I made the input by using grompp with the .cpt file -
now they are exchanging 100% of the time. Each file was grompped with it's
own original tpr and cpt file - I can't figure out what's happening.
Dan
On
Hi,
When I install the Gromacs on Linux, the cmake occurs error like below. I
am a newer on this software. I appreciate very much that you can help me.
Best regards,
Xuan
**/gromacs-2020.1/build$ cmake .. -DGMX_BUILD_OWN_FFTW=ON
-DREGRESSIONTEST_DOWNLOAD=ON
CMake Error at cmake/FindLibSt
Hello all,
1. Can anyone help me for making a ndx file for calculating the sg
parameter for water?
2. How can i select water between first and second minima of Solvation
shells?
Thank you
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Hello all,
In charmm36 FF of gromacs among the halogens only chlorine ion (Cl-)
parameter is defined but parameters for Fluorine (F-), Bromine (Br-),
Iodine (I-) anions are not defined.
So, can anybody kindly help regarding getting the parameters of Fluorine
(F-), Bromine (Br-), Iodine (I-) anio
