http://www.shanxitv.org/wfnbbs/viewtopic.php?id=1592 Mon, 27 Jan 2025 17:23:45 +0000 FluxBB http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=4839#p4839 Please describe how do you set the constraint(s), please show me all commands you inputted after entering the RESP fitting module. If you can provide your input file via netdisk, it is better.

]]> Mon, 27 Jan 2025 17:23:45 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=4839#p4839 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=4838#p4838 Hello,
While doing RESP charge fitting with constraint (option 6), some of the atoms have different charge than the given charge. Can anyone suggest how to work around this problem. I am using molden input file (converted from Orca gbw) as input.
Thank you !

]]> Mon, 27 Jan 2025 13:14:32 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=4838#p4838 久久精品国产99久久香蕉