Multiwfn forum

gottlib

Member

Registered: 2019-10-24

Posts: 7

Sobtop

Hello
Is there a way to put Mulliken partial charges generated in Orca into .chg file for sobtop? I would like to compare is there any change in self-assembly depending on charge scheme, Mulliken or RESP.

Thanks in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Sobtop

Just copy Mulliken charges into [atoms] section of the .itp file generated by sobtop.

gottlib

Member

Registered: 2019-10-24

Posts: 7

Re: Sobtop

Thanks for answering
I could make a script which could be useful to prepare .chg file for sobtop using Mulliken charges generated in Orca. If you want I can share it with you.
Is there any way to include .ini file into bash shell to perform sobtop from any folder?

Thanks

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Sobtop

Please note that Mulliken has poor reproducibility of molecular electrostatic potential and thus should never be used for molecular dynamics purpose. See comparison of reproducibility of various atomic charges (Table 5 in http://www.whxb.pku.edu.cn/CN/abstract/ … 818.shtml).

There is no way currently. Please enter sobtop folder first before using it.

gottlib

Member

Registered: 2019-10-24

Posts: 7

Re: Sobtop

Hello
Is it possible to continue this topic regarding sobtop here?
Is there any way to add a dummy atom to simulate a virtual wall? Do I need just to modify itp file of GAFF?
Thanks

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Sobtop

Dummy atom is irrelvant to sobtop. Only real atoms can occur in the topology file created by sobtop.