Re: [AMBER] MMPBSA failed

From: Jan-Philip Gehrcke <jgehrcke.googlemail.com>
Date: Wed, 03 Apr 2013 14:22:53 +0200

On 04/03/2013 01:53 PM, Jason Swails wrote:
> On Wed, Apr 3, 2013 at 4:30 AM, Jan-Philip Gehrcke
> <jgehrcke.googlemail.com>wrote:
>
>> Hey Albert,
>>
>> with a search engine like http://bit.ly/10uN8R6 you find hundreds of
>> results, pointing to various threads in the mailing list.
>>
>> Most helpful answers:
>> http://archive.ambermd.org/201211/0319.html
>> http://archive.ambermd.org/200701/0224.html
>> http://archive.ambermd.org/201208/0464.html
>> http://archive.ambermd.org/201208/0074.html
>>
>> So, try using inp=2 and radiopt=0 in the &pb section of the MMPBSA input.
>>
>
> Just a clarification -- this should be "inp=1"

Oups, one could think I wanted to make sure he actually reads any of the
old threads. :-)


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Received on Wed Apr 03 2013 - 05:30:03 PDT