GROMACS计算MMPBSA

Arthur

非常好！

Milestone

膜拜一下~~~~

不经意间的呐喊

对4.5.5以上版本。。。。tar -zxvf gromacs-4.6.5.tar.gz
cd gromacs-4.6.5
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gromacs -DGMX_GPU=off
make
make install

light

请问有了g_mmpbsa能不能做binding energy的能量拆分啊？

light

安装apbs-1.3出错：
error: failed to compile fortran test program

light

[cpu1710@localhost apbs-1.3]$ ./configure --prefix=/home/cpu1710/apbs-1.3
checking build system type... i686-pc-linux-gnu
checking host system type... i686-pc-linux-gnu
checking target system type... i686-pc-linux-gnu
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking for --enable-fast option... no
checking for --enable-python... no
checking for icc... no
checking for pgcc... no
checking for gcc... gcc
checking for C compiler default output file name... a.out
checking whether the C compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ISO C89... none needed
checking for style of include used by make... GNU
checking dependency style of gcc... none
checking for gcc... (cached) gcc
checking whether we are using the GNU C compiler... (cached) yes
checking whether gcc accepts -g... (cached) yes
checking for gcc option to accept ISO C89... (cached) none needed
checking dependency style of gcc... (cached) none
checking for g++... g++
checking whether we are using the GNU C++ compiler... yes
checking whether g++ accepts -g... yes
checking dependency style of g++... none
checking for ifort... no
checking for pgf77... no
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... no
checking whether gfortran accepts -g... no
checking if Fortran 77 compiler accepts -nofor_main... yes
checking if Fortran 77 compilers requires -nofor_main... no
checking how f77 mangles function names… configure: error: failed to compile fortran test program
大神求解救，急死了都

eming

light 发表于 2014-11-24 20:48
请问有了g_mmpbsa能不能做binding energy的能量拆分啊？

可以做能量拆解

light

eming 发表于 2014-11-25 21:50
可以做能量拆解

大神能帮我看下，我的安装是哪里出错了吗。。

果冻

版主，怎样让gromacs生成静态库编译
在安装g_mmpbsa的时候，--with-gmx-lib这个命令找不到文件，是不是GMX没有生成静态库编译
求指教啊
拜谢啊

eming

light 发表于 2014-11-26 11:03
大神能帮我看下，我的安装是哪里出错了吗。。

不知道你的gfortran是否安装完好？