Re: [AMBER] amber tutorial A15

From: yanyuna <hiyanyuna.gmail.com>
Date: Tue, 14 May 2013 10:30:21 +0800

On 05/14/2013 09:59 AM, David A Case wrote:
> On Tue, May 14, 2013, yanyuna wrote:
>
>> When I run the MD in the amber tutorial A15 "Tutorial: A
>> room-temperature ionic liquid", I have add "iwrap =1" ,but the restart
>> file was still wrong because of the Explosion of the molecules . How
>> can I solve this problem?
> We would need lots more information: what do mean by "explosion"? At what
> stage did it occur? Have you run very sort simulations (say with 100 steps),
> setting ntpr=1?
>
> ...dac
>
>
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> This is the minimization and MD input file .


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Received on Mon May 13 2013 - 20:00:02 PDT