Wodnerstruck
Wodnerstruck
Hi! I moved the -static keyword in Makefile ,then install LICHEM(because there's no static lib in our cluster ) Then I run ./runtests Ncpus psi4 tinker ,it's ok。 But when...
1.For example, I finished calculating a water cluster containing 50 waters (using gfn1) and want to get the energy of 10 of them. But I count the energy of these...
Dear Dr. Ragnar Bjornsson: I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own...
wrappers/python/openmm/app/pdbfile.py Line 343: `if is_quantity(positions):`, but `positions` is a list, the type of it's elements are `Quantity`. Therefore, the next line `positions = positions.value_in_unit(angstroms)` did not execute, and the type...
作者您好，非常感谢您提供的模板！ 我已经根据学校的论文要求修改了正文和目录的部分字号，但是封面需要楷体的部分不知道怎么引入这个字体才不会影响其他部分（作者姓名 及指导教师部分需要楷体） 还有英文目录的标题，如果想改为Contents或CONTENTS应该在哪里修改？ 谢谢！
I am trying to use OpenMM to perform QM/MM calculations, typically for protein-ligand interaction systems. The PDB files I read are either downloaded from databases or obtained by adding hydrogens...
作者您好，模板默认情况下参考文献部分每个条目内虽然行距看起来是像word中的1.5倍行距，但每个条目之间间隔过大，这个如何调整？谢谢！（目前的参考文献显示效果见图） 