Pengyu Ren comments

Results 4 comments of


                                            Pengyu Ren

Large molecule has final charge

Does every atom have multiples assigned. Use "analyze" with ep option. Thanks, Pengyu ________________________________ From: lukeanewman ***@***.***> Sent: Tuesday, August 22, 2023 12:10 PM To: TinkerTools/poltype2 Cc: Subscribed Subject: Re:...

EXTERNAL-FIELD keyword availability in tinker-hp?

There is no such keyword implemented in Tinker or Tinker-HP. You could use dummy charges to generate field. If you need a uniform external field that needs to be added....

running separate qm calculations

It is possible. If you “restart” poltype with all the Gaussian files in the right folder, Poltype will detect/skip them and continue. From: Nikhil Maroli ***@***.***> Date: Tuesday, August 6,...

Can We also use it to prepare the parameters for monovalent and divalent ions

No it is not meant for ions From: heman3333 ***@***.***> Date: Thursday, September 12, 2024 at 1:27 AM To: TinkerTools/poltype2 ***@***.***> Cc: Subscribed ***@***.***> Subject: [TinkerTools/poltype2] Can We also use...