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#37667 - 09/28/19 03:18 AM heating/eq steps on implicit solvent MD
zahrat7 Offline
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Registered: 07/09/19
Posts: 1
Hi All,
I am new in CHARMM and would like to do implicit solvent MD on my model. Have prepared inputs with CHARMM-GUI and test it for short MD. have noticed that it just including min and dynamic/production steps so I am wondering it makes sense to add heating/eq stapes before real dynamic into it or would be failed because there is no solvent/water box to do heating/eq calculations. however,tried some tests on implicit model, heating was fine but got this error in NPT:
RDSLVPAR> WARNING: ATOM FOR SOLV OND DOESNT EXIST
IUNREA = 11 IUNWRI = 12 IUNOS = -1
IUNCRD = 13 IUNVEL = -1 KUNIT = -1

***** LEVEL -3 WARNING FROM *****
***** EOF during read
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5
Thanks in advanced
Cheers
Zahra


Edited by zahrat7 (09/28/19 03:18 AM)

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#37668 - 09/28/19 11:30 AM Re: heating/eq steps on implicit solvent MD [Re: zahrat7]
rmv Online   content

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Registered: 09/17/03
Posts: 8407
Loc: 39 03 48 N, 77 06 54 W
Due to the lack of supporting information, It is difficult to comment; the READ BEFORE POSTING topic is fairly clear about the need for some details in a post. A few points--
  • Try simply proceeding with the CHARMM-GUI inputs and see what happens
  • NPT with implicit solvent is what does not make sense
  • Post your input, and maybe some output; see the READ BEFORE POSTING topic for guidelines on how and when to include .txt file attachments in a post.
_________________________
Rick Venable
computational chemist


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