Newton-X

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Dear Colleague,

Welcome to the Newton-X discussion group.
This is a public forum where people can get support for the program.

Cheers!

Mario Barbatti

0 selected

Apr 3

Multiple Input coordinates (xyz format) and Multiple velocity files (xyz format)

Hello, I have many input coordinates in xyz format and the corresponding velocity files also in xyz

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Multiple Input coordinates (xyz format) and Multiple velocity files (xyz format)

Hello, I have many input coordinates in xyz format and the corresponding velocity files also in xyz

Apr 3

Mar 22

Problem in getting ground state geometry coordinates for each time step of a system in 1st excited state

I am trying to simulate first excited state (S1) trajectory of a small molecule and I want to get the

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Problem in getting ground state geometry coordinates for each time step of a system in 1st excited state

I am trying to simulate first excited state (S1) trajectory of a small molecule and I want to get the

Mar 22

Mar 7

Verification of Newton-X Installation with Tests

Hello, I am trying to use Newton-X with Gaussian09 for NAMD. So far, I have gone through the tutorial

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Verification of Newton-X Installation with Tests

Hello, I am trying to use Newton-X with Gaussian09 for NAMD. So far, I have gone through the tutorial

Mar 7

Jan 25

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Jan 22

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Jan 14

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Jan 12

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Jan 12

12/28/23

Surface hopping dynamics

Dear Dr.Mario Barbatti, Is this possible to do the surface hopping dyamics between triplets to

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Surface hopping dynamics

Dear Dr.Mario Barbatti, Is this possible to do the surface hopping dyamics between triplets to

12/28/23

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12/8/23

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12/8/23

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