long xu

Hello towhee users, I'm currently encountering a problem and I hope I could get some help from you. I constructed a wall and intended to place a certain number of water molecules near it. After running the simulation in Gromacs, I obtained the coordinate files. However, when I pasted the atomic coordinates into the coords file, I kept getting the following prompt: "Initial Energies for Box 1 ENGTOTAL: overlap bending imolty,ii,ip1,ip2 4 3 1 2 MAINLOOP: overlap in initial configuration" Upon inspection,...

Hello, Marcus. I uploaded the relevant literature as an attachment, the appendix of the article shows the author's source program, but I don't know why I can't run it, and some keywords in the source code such as lperiod_xyz; wall_thick; n_hole; hole_dimen; wall_type, I have not seen the explanation on the website of the software, I hope you can help me to answer it. Thanks.

After reading relevant literature, I found that some people put forward two methods, Gauge-gemc and Gauge-gcmc. I would like to ask someone who knows this method, does this method need to modify the underlying program of towhee, or is the operation mode different, or how to achieve it?

Hello towhee users, I am a new user and would like to ask what the normal simulation process of towhee is like, For example, I want to use NVT ensemble to simulate the pressure and density of C3H8 molecules at a certain temperature. Should I first create a pdb file filled with C3H8 molecules, then convert it into the coods file required by towhee software with pdb2towhee, and then find similar input files in the sample example? Modify related parameters. After the simulation is over, what files should...

Done.

make towhee cc towhee.c -o towhee towhee.c: In function ‘print_usage’: towhee.c:337:18: error: ‘PACKAGE_VERSION’ undeclared (first use in this function) 337 | char version[] = PACKAGE_VERSION; | ^~~~~~~~~~~~~~~ towhee.c:337:18: note: each undeclared identifier is reported only once for each function it appears in make: *** [<builtin>: towhee]</builtin> Error 1

Dear Sir, i have install the GNU Fortran (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0 but there is error, how to solve this problem? make towhee DPACKAGE_NAME=\"towhee\" -DPACKAGE_TARNAME=\"towhee\" -DPACKAGE_VERSION=\"6.2.7\" -DPACKAGE_STRING=\"towhee-6.2.7\" -DPACKAGE_BUGREPORT=\"towhee-bugs@lists.sourceforge.net\" -DPACKAGE=\"towhee\" -DVERSION=\"6.2.7\" -DHAVE_STRSTR=1 -I. -c -o accumulateaverages.o accumulateaverages.F /bin/bash: line 1: -DPACKAGE_TARNAME="towhee": command not found make: [Makefile:658:...