Re: [gmx-users] CGENFF validation / optimization

2020-02-20 Thread Justin Lemkul
On 2/18/20 2:28 PM, Adarsh V. K. wrote: Dear all, While suing CGENFF server for " *.str " file generation, Few of the penalties were found to be higher than 50. How to do validation/optimization.? Is there any recommended softwares / servers available for I suggest you read the 2010 JCC pap

[gmx-users] CGENFF validation / optimization

2020-02-18 Thread Adarsh V. K.
Dear all, While suing CGENFF server for " *.str " file generation, Few of the penalties were found to be higher than 50. How to do validation/optimization.? Is there any recommended softwares / servers available for * " extensive validation / optimization." or any standard procedure available to

[gmx-users] CGENFF validation / optimization

2020-02-17 Thread Adarsh V. K.
Dear all, While suing CGENFF server for " *.str " file generation, Few of the penalties were found to higher than 50. How to do validation/optimization.? Is there any recommended softwares / servers available for * " extensive validation / optimization." or any standard procedure available to do