[gmx-users] regarding grompp using constraints

harpreet singh harpreetsingh05 at hotmail.com
Thu Dec 6 11:34:52 CET 2007


I am running grompp command for energy minimization (using steep). 

Force field used is g34a1 
operating system is Linux

The input file attached herewith is only 5 amino acids long test file (The file is attached herewith).

Using other constraints the program is running very fast but if I am using constraints = h-angles 
 or all-angles the program is taking too much of time. All the other constraint parameters are default.(running for more than 30 

Can any one suggest me that what may be the problem.

Harpreet Singh



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