Dear Mani,
For some reason, Qin didn't run into any problem with your sample
files, whether they are collected in explicit or implicit solvents.
Can you email Qin and me your input files for the python script?
All the best,
Ray
---------- Forwarded message ----------
From: Qin Cai <qcai.uci.edu>
Date: Wed, Nov 2, 2011 at 4:24 PM
Subject: Re: [AMBER] PB Bomb in pb_atmlist(): maxnba too short
To: "Ray Luo, Ph.D." <ray.luo.uci.edu>
Cc: manikanthan bhavaraju <mhb75.msstate.edu>
I didn't run into any problem with either implicit snapshots or
explicit snapshots.
In mmpbsa input, I used strip_mdcrd=0 and igb=1.
Best,
Qin
On Nov 2, 2011, at 11:23 AM, Ray Luo, Ph.D. wrote:
> Okay, just email a few snapshots ... you can use ptraj to dump these out.
>
> Ray
>
> On Wed, Nov 2, 2011 at 8:22 AM, manikanthan bhavaraju <mhb75.msstate.edu> wrote:
>>
>>
>>
>>
>> Ray,
>> I am attaching the prmtop files for complex, receptor, ligand, and solvated
>> prmtop file of the complex. In the following mails I will send you the
>> implicit and explicit .mdcrd files.
>>
>> mani
>>
>>
>>
>>
>> --
>> Manikanthan Bhavaraju
>> Graduate Teaching Assistant
>> Dept. of Chemistry
>> Mississippi State University
>> office no : 662-325-4633
>> MS -39762
>> USA.
>>
>
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Received on Wed Nov 02 2011 - 17:30:03 PDT
