From owner-chemistry@ccl.net Tue Dec 6 22:58:00 2016 From: "Michael Morgan michaelmorgan937%a%gmail.com" To: CCL Subject: CCL: software for energy minima search Message-Id: <-52544-161206225149-11878-ce/fYiS6x+K8aos33DyRsQ^server.ccl.net> X-Original-From: "Michael Morgan" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0031_01D2500A.F256DE40" Date: Tue, 6 Dec 2016 21:51:48 -0600 MIME-Version: 1.0 Sent to CCL by: "Michael Morgan" [michaelmorgan937:_:gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0031_01D2500A.F256DE40 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear All, I am looking for a program/software to perform a local minimum geometry search. Basically, I will input an optimized minimum geometry of a molecule and a "kick" energy (or temperature), the program will use the "kick" energy to overcome energy barriers on PES and find as many as possible other energy minimum geometries. My main research focuses on ab initio calculations, so I am not familiar with MD programs capable of performing this type of search, although I am sure there must be many. Can someone give me a good suggestion? It would be the best if the program/software could: 1) be simple and easy: I can just input the geometry and set the "kick" energy/temperature. No script writing. 2) include reliable/popular force field; 3) tell me how many times each identified minimum geometry is found during the search; Free software would be great, but if not we do have enough fund to purchase. Any suggestion will be greatly appreciated! Best regards, Michael Morgan ------=_NextPart_000_0031_01D2500A.F256DE40 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear All,

 

I am looking = for a program/software to perform a local minimum geometry search. = Basically, I will input an optimized minimum geometry of a molecule and = a "kick" energy (or temperature), the program will use the = "kick" energy to overcome energy barriers on PES and find as = many as possible other energy minimum geometries.

 

My main = research focuses on ab initio calculations, so I am not familiar with MD = programs capable of performing this type of search, although I am sure = there must be many. Can someone give me a good suggestion? =

 

It would be the best if the program/software = could:

 

1) be simple and easy: I can just input the geometry = and set the "kick" energy/temperature. No script = writing.

2) include reliable/popular = force field;

3) tell me how many = times each identified minimum geometry is found during the = search;

 

Free software would be great, but if not we do have = enough fund to purchase.

 

Any = suggestion will be greatly appreciated!

 

Best = regards,

 

Michael Morgan

 

 

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