使用Amber做构象搜索时，启动tLEaP时遇到的问题：could not open file phosphoaa10

srz楠楠

初次使用Amber，按照sob老师的molclus http://bbs.keinsci.com/forum.php?mod=viewthread&tid=577这个博文的麻黄素部分做构象搜索，想先重复一下老师的操作，然后在做自己的， ，然后在启动tLEaP时遇到
could not open file phosphoaa10.lib: not foundcould not open database : phosphoaa10.lib这个问题，不知道是什么问题，初次接触Amber动力学模拟的小白，还请大神解答，感激不尽

srz楠楠

sobereva 发表于 2021-10-26 14:34
我强烈建议用下面文章里的做法，方便得多得多，不需要你会amber。最早的molclus的帖子里用amber跑动力学产 ...

好的 谢谢老师，我看一下 学习一下

sobereva

我强烈建议用下面文章里的做法，方便得多得多，不需要你会amber。最早的molclus的帖子里用amber跑动力学产生traj.xyz我如今一般都是不推荐的，那时候还没有下面三篇文章里那么好的做法。
gentor：扫描方式做分子构象搜索的便捷工具
http://bbs.keinsci.com/thread-2388-1-1.html
将Confab或Frog2与Molclus联用对有机体系做构象搜索
http://bbs.keinsci.com/thread-20063-1-1.html
使用Molclus结合xtb做的动力学模拟对瑞德西韦(Remdesivir)做构象搜索
http://bbs.keinsci.com/thread-16255-1-1.html

rpestana94

srz楠楠 发表于 2021-10-25 10:01
thank you! I think it is also the problem of not being able to find the document in this folder. I ...

It looks like is correctly installed, you just don't have that specific library, I check my amber folder and I also don't have a library with that name, is not too much problem, you can always get the parameters by other way

srz楠楠

rpestana94 发表于 2021-10-25 22:36
Sorry I can't help more, I can't understand the picture, maybe it can't open a file because don't fi ...

thank you! I think it is also the problem of not being able to find the document in this folder. I would like to know that this program was installed normally, and which step has the problem that caused the loss of this folder

rpestana94

Sorry I can't help more, I can't understand the picture, maybe it can't open a file because don't find it in the folder when you are execute tleap