Subrata Kundu

Dear All, For one of my projects, I am thinking to perform atomic charge calculation with DDEC6. In that regards, I have some questions regarding available CHARGEMOL version. Following is the link of available version posted by Dr. Manz. https://sourceforge.net/projects/ddec/ The latest version is about 3 year old (September 2017 version). I am asking this question because he released this version (SEP 2017) after publishing a PART-3 paper on DDEC-6.(https://pubs.rsc.org/en/content/articlelanding/2017/RA/C7RA07400J#!divAbstract)...

Dear All, I am new in towhee. I have installed towhee-8.1.1 in my remote linux machine. I used basic installation with ./configure only and also compiled force field utilities with make forcefield command. I am trying to find chemical potential of water at 500 Kelvin with 'npt' ensemble. I have attached my towhee_input file and my jobscript for using at comet (xsede local machine server). I am trying to give run but everytime it is showing error like following - READTOWHEE: at least one move must...