AMBER Archive (2003)

Subject: AMBER: roar topology and coordinate files

From: PSR04996_at_mailstudenti.unimi.it
Date: Mon Dec 29 2003 - 03:11:28 CST


Hi all,
 I use amber7 to perform molecular dynamic simulations with the sander
module. I would like to do single point and minimization calculations
on selected structures using an hybrid potential with the roar module.
I was told that the files .top and .crd generated by xLeap or tLeap of
amber7 are not read by roar. I would like to know if this problem holds
even for .crd files generated by carnal and for .rst files whatever
generated, and if a solution has been proposed for this problem
(perhaps a minor modification in the source code whould be sufficient).

                             Thank you in advance

                                       Stefano Pieraccini

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